MgIr
Traditional Materials TRAMP-ID: mp-683946 · Space group: Cmce (#64)
Basic Information
Formula
MgIr
MP-ID
mp-683946
Elements
2
Sites
152
Density
10.6697
g/cm³
Volume
2,561.03
ų
Cell a
12.3617
Å
Cell b
12.3617
Å
Cell c
16.9059
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
97.55
°
Space Group
Cmce
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.91 | 9.9221 | 20.9 | (1,0,1) |
| 9.51 | 9.2974 | 29.2 | (1,-1,0) |
| 10.47 | 8.4530 | 13.8 | (0,0,2) |
| 10.86 | 8.1467 | 29.1 | (1,1,0) |
| 12.06 | 7.3391 | 36.5 | (1,1,1) |
| 12.72 | 6.9582 | 23.8 | (1,0,2) |
| 15.38 | 5.7606 | 19.9 | (2,0,1) |
| 16.17 | 5.4804 | 8.9 | (2,-1,1) |
| 17.80 | 4.9818 | 10.7 | (2,1,1) |
| 17.88 | 4.9610 | 52.0 | (2,0,2) |
| 18.57 | 4.7787 | 20.9 | (2,-1,2) |
| 19.09 | 4.6487 | 25.7 | (2,-2,0) |
| 19.15 | 4.6346 | 1.3 | (1,1,3) |
| 20.01 | 4.4373 | 51.7 | (2,1,2) |
| 21.02 | 4.2265 | 13.1 | (0,0,4) |
| 21.42 | 4.1478 | 3.7 | (2,0,3) |
| 21.82 | 4.0734 | 8.0 | (2,2,0) |
| 21.82 | 4.0734 | 73.9 | (2,-2,2) |
| 22.00 | 4.0395 | 12.9 | (2,-1,3) |
| 22.01 | 4.0376 | 9.8 | (3,-1,0) |
| 22.25 | 3.9955 | 47.4 | (1,0,4) |
| 22.39 | 3.9706 | 12.4 | (3,0,1) |
| 22.45 | 3.9600 | 36.8 | (2,2,1) |
| 22.64 | 3.9272 | 71.3 | (3,-1,1) |
Energy Properties
Formation Energy/atom
-0.36112
eV/atom
Energy/atom
-5.59557
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.5956
eV/atom
Volume/atom
16.85
ų
c/a Ratio
-
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0202
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.789
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-683946
Reference Citation
The crystal structure and related material properties of MgIr were obtained from the Materials Project database (MP-ID: mp-683946, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_MgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.36168125
_cell_length_b 12.36168125
_cell_length_c 16.90591400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.54793865
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIr
_chemical_formula_sum 'Mg76 Ir76'
_cell_volume 2561.02790497
_cell_formula_units_Z 76
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.64171700 0.39164200 0.83045100 1.0
Mg Mg1 1 0.10508500 0.84007200 0.83742700 1.0
Mg Mg2 1 0.62542700 0.16929100 0.40542500 1.0
Mg Mg3 1 0.87457300 0.33070900 0.90542500 1.0
Mg Mg4 1 0.96542300 0.70229200 0.23115000 1.0
Mg Mg5 1 0.54883400 0.54883400 0.93422200 1.0
Mg Mg6 1 0.76234000 0.76234000 0.99737500 1.0
Mg Mg7 1 0.24680100 0.24680100 0.82365200 1.0
Mg Mg8 1 0.45496500 0.20933600 0.06126900 1.0
Mg Mg9 1 0.46542300 0.20229200 0.26885000 1.0
Mg Mg10 1 0.65992800 0.39491500 0.33742700 1.0
Mg Mg11 1 0.83070900 0.37457300 0.59457500 1.0
Mg Mg12 1 0.99728200 0.53920200 0.83504100 1.0
Mg Mg13 1 0.37457300 0.83070900 0.59457500 1.0
Mg Mg14 1 0.53457700 0.79770800 0.73115000 1.0
Mg Mg15 1 0.84007200 0.10508500 0.83742700 1.0
Mg Mg16 1 0.36000200 0.81640600 0.07513500 1.0
Mg Mg17 1 0.13999800 0.68359400 0.57513500 1.0
Mg Mg18 1 0.95116600 0.95116600 0.43422200 1.0
Mg Mg19 1 0.15992800 0.89491500 0.16257300 1.0
Mg Mg20 1 0.60835800 0.35828300 0.16954900 1.0
Mg Mg21 1 0.54503500 0.79066400 0.93873100 1.0
Mg Mg22 1 0.20933600 0.45496500 0.06126900 1.0
Mg Mg23 1 0.12542700 0.66929100 0.09457500 1.0
Mg Mg24 1 0.23766000 0.23766000 0.00262500 1.0
Mg Mg25 1 0.96079800 0.50271800 0.33504100 1.0
Mg Mg26 1 0.50271800 0.96079800 0.33504100 1.0
Mg Mg27 1 0.60508500 0.34007200 0.66257300 1.0
Mg Mg28 1 0.86000200 0.31640600 0.42486500 1.0
Mg Mg29 1 0.43770400 0.43770400 0.56754200 1.0
Mg Mg30 1 0.79066400 0.54503500 0.93873100 1.0
Mg Mg31 1 0.29066400 0.04503500 0.56126900 1.0
Mg Mg32 1 0.70933600 0.95496500 0.43873100 1.0
Mg Mg33 1 0.08514600 0.08514600 0.26532500 1.0
Mg Mg34 1 0.91485400 0.91485400 0.73467500 1.0
Mg Mg35 1 0.68359400 0.13999800 0.57513500 1.0
Mg Mg36 1 0.29770800 0.03457700 0.76885000 1.0
Mg Mg37 1 0.18359400 0.63999800 0.92486500 1.0
Mg Mg38 1 0.56229600 0.56229600 0.43245800 1.0
Mg Mg39 1 0.33070900 0.87457300 0.90542500 1.0
Mg Mg40 1 0.46079800 0.00271800 0.16495900 1.0
Mg Mg41 1 0.95496500 0.70933600 0.43873100 1.0
Mg Mg42 1 0.39491500 0.65992800 0.33742700 1.0
Mg Mg43 1 0.26234000 0.26234000 0.50262500 1.0
Mg Mg44 1 0.89164200 0.14171700 0.66954900 1.0
Mg Mg45 1 0.74680100 0.74680100 0.67634800 1.0
Mg Mg46 1 0.04883400 0.04883400 0.56577800 1.0
Mg Mg47 1 0.45116600 0.45116600 0.06577800 1.0
Mg Mg48 1 0.35828300 0.60835800 0.16954900 1.0
Mg Mg49 1 0.49728200 0.03920200 0.66495900 1.0
Mg Mg50 1 0.81640600 0.36000200 0.07513500 1.0
Mg Mg51 1 0.03920200 0.49728200 0.66495900 1.0
Mg Mg52 1 0.31640600 0.86000200 0.42486500 1.0
Mg Mg53 1 0.79770800 0.53457700 0.73115000 1.0
Mg Mg54 1 0.10835800 0.85828300 0.33045100 1.0
Mg Mg55 1 0.16929100 0.62542700 0.40542500 1.0
Mg Mg56 1 0.75319900 0.75319900 0.17634800 1.0
Mg Mg57 1 0.85828300 0.10835800 0.33045100 1.0
Mg Mg58 1 0.66929100 0.12542700 0.09457500 1.0
Mg Mg59 1 0.53920200 0.99728200 0.83504100 1.0
Mg Mg60 1 0.73766000 0.73766000 0.49737500 1.0
Mg Mg61 1 0.00271800 0.46079800 0.16495900 1.0
Mg Mg62 1 0.39164200 0.64171700 0.83045100 1.0
Mg Mg63 1 0.20229200 0.46542300 0.26885000 1.0
Mg Mg64 1 0.63999800 0.18359400 0.92486500 1.0
Mg Mg65 1 0.34007200 0.60508500 0.66257300 1.0
Mg Mg66 1 0.93770400 0.93770400 0.93245800 1.0
Mg Mg67 1 0.89491500 0.15992800 0.16257300 1.0
Mg Mg68 1 0.41485400 0.41485400 0.76532500 1.0
Mg Mg69 1 0.06229600 0.06229600 0.06754200 1.0
Mg Mg70 1 0.70229200 0.96542300 0.23115000 1.0
Mg Mg71 1 0.58514600 0.58514600 0.23467500 1.0
Mg Mg72 1 0.04503500 0.29066400 0.56126900 1.0
Mg Mg73 1 0.03457700 0.29770800 0.76885000 1.0
Mg Mg74 1 0.14171700 0.89164200 0.66954900 1.0
Mg Mg75 1 0.25319900 0.25319900 0.32365200 1.0
Ir Ir76 1 0.95992900 0.82363000 0.08699800 1.0
Ir Ir77 1 0.76912300 0.62526700 0.33775900 1.0
Ir Ir78 1 0.88481300 0.61612500 0.08758300 1.0
Ir Ir79 1 0.98158600 0.70627000 0.71399800 1.0
Ir Ir80 1 0.82363000 0.95992900 0.08699800 1.0
Ir Ir81 1 0.51841400 0.79373000 0.21399800 1.0
Ir Ir82 1 0.32956100 0.82956100 0.25000000 1.0
Ir Ir83 1 0.54007100 0.67637000 0.58699800 1.0
Ir Ir84 1 0.73087700 0.87473300 0.83775900 1.0
Ir Ir85 1 0.62526700 0.76912300 0.33775900 1.0
Ir Ir86 1 0.33464200 0.33464200 0.17002500 1.0
Ir Ir87 1 0.61518700 0.88387500 0.58758300 1.0
Ir Ir88 1 0.36273400 0.63726600 0.50000000 1.0
Ir Ir89 1 0.82305000 0.32305000 0.75000000 1.0
Ir Ir90 1 0.67043900 0.17043900 0.75000000 1.0
Ir Ir91 1 0.12584700 0.87415300 0.50000000 1.0
Ir Ir92 1 0.01730500 0.29509700 0.04217000 1.0
Ir Ir93 1 0.45205300 0.31859700 0.91585600 1.0
Ir Ir94 1 0.37415300 0.62584700 0.00000000 1.0
Ir Ir95 1 0.13726600 0.86273400 0.00000000 1.0
Ir Ir96 1 0.79509700 0.51730500 0.45783000 1.0
Ir Ir97 1 0.87415300 0.12584700 0.50000000 1.0
Ir Ir98 1 0.93192800 0.93192800 0.21799900 1.0
Ir Ir99 1 0.83464200 0.83464200 0.32997500 1.0
Ir Ir100 1 0.38481300 0.11612500 0.41241700 1.0
Ir Ir101 1 0.11518700 0.38387500 0.91241700 1.0
Ir Ir102 1 0.31859700 0.45205300 0.91585600 1.0
Ir Ir103 1 0.81859700 0.95205300 0.58414400 1.0
Ir Ir104 1 0.67637000 0.54007100 0.58699800 1.0
Ir Ir105 1 0.29373000 0.01841400 0.28600200 1.0
Ir Ir106 1 0.04794700 0.18140300 0.41585600 1.0
Ir Ir107 1 0.17695000 0.67695000 0.25000000 1.0
Ir Ir108 1 0.18140300 0.04794700 0.41585600 1.0
Ir Ir109 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir110 1 0.16535800 0.16535800 0.67002500 1.0
Ir Ir111 1 0.43192800 0.43192800 0.28200100 1.0
Ir Ir112 1 0.54794700 0.68140300 0.08414400 1.0
Ir Ir113 1 0.66535800 0.66535800 0.82997500 1.0
Ir Ir114 1 0.68140300 0.54794700 0.08414400 1.0
Ir Ir115 1 0.17637000 0.04007100 0.91300200 1.0
Ir Ir116 1 0.87473300 0.73087700 0.83775900 1.0
Ir Ir117 1 0.48269500 0.20490300 0.54217000 1.0
Ir Ir118 1 0.45992900 0.32363000 0.41300200 1.0
Ir Ir119 1 0.01841400 0.29373000 0.28600200 1.0
Ir Ir120 1 0.51730500 0.79509700 0.45783000 1.0
Ir Ir121 1 0.67695000 0.17695000 0.25000000 1.0
Ir Ir122 1 0.20627000 0.48158600 0.78600200 1.0
Ir Ir123 1 0.26912300 0.12526700 0.16224100 1.0
Ir Ir124 1 0.82956100 0.32956100 0.25000000 1.0
Ir Ir125 1 0.37473300 0.23087700 0.66224100 1.0
Ir Ir126 1 0.29509700 0.01730500 0.04217000 1.0
Ir Ir127 1 0.88387500 0.61518700 0.58758300 1.0
Ir Ir128 1 0.61612500 0.88481300 0.08758300 1.0
Ir Ir129 1 0.70490300 0.98269500 0.95783000 1.0
Ir Ir130 1 0.23087700 0.37473300 0.66224100 1.0
Ir Ir131 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir132 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir133 1 0.38387500 0.11518700 0.91241700 1.0
Ir Ir134 1 0.70627000 0.98158600 0.71399800 1.0
Ir Ir135 1 0.11612500 0.38481300 0.41241700 1.0
Ir Ir136 1 0.20490300 0.48269500 0.54217000 1.0
Ir Ir137 1 0.06807200 0.06807200 0.78200100 1.0
Ir Ir138 1 0.48158600 0.20627000 0.78600200 1.0
Ir Ir139 1 0.32363000 0.45992900 0.41300200 1.0
Ir Ir140 1 0.98269500 0.70490300 0.95783000 1.0
Ir Ir141 1 0.95205300 0.81859700 0.58414400 1.0
Ir Ir142 1 0.86273400 0.13726600 0.00000000 1.0
Ir Ir143 1 0.63726600 0.36273400 0.50000000 1.0
Ir Ir144 1 0.79373000 0.51841400 0.21399800 1.0
Ir Ir145 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir146 1 0.04007100 0.17637000 0.91300200 1.0
Ir Ir147 1 0.62584700 0.37415300 0.00000000 1.0
Ir Ir148 1 0.17043900 0.67043900 0.75000000 1.0
Ir Ir149 1 0.32305000 0.82305000 0.75000000 1.0
Ir Ir150 1 0.56807200 0.56807200 0.71799900 1.0
Ir Ir151 1 0.12526700 0.26912300 0.16224100 1.0
