Mg29Ir4
传统材料 TRAMP-ID: mp-31499 · Space group: F-43m (#216)
Basic Information
Formula
Mg29Ir4
MP-ID
mp-31499
Elements
2
Sites
99
Density
3.7354
g/cm³
Volume
1,965.37
ų
Cell a
14.0600
Å
Cell b
14.0600
Å
Cell c
14.0600
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.70 | 11.4800 | 46.4 | (1,1,1) |
| 8.89 | 9.9419 | 1.5 | (1,1,0) |
| 12.59 | 7.0300 | 14.8 | (2,1,1) |
| 14.78 | 5.9952 | 6.4 | (2,2,1) |
| 15.44 | 5.7400 | 25.1 | (2,2,2) |
| 17.84 | 4.9710 | 52.9 | (2,2,0) |
| 19.46 | 4.5617 | 4.4 | (3,2,2) |
| 19.46 | 4.5617 | 6.2 | (2,0,-1) |
| 19.97 | 4.4462 | 2.8 | (3,2,1) |
| 21.90 | 4.0588 | 95.7 | (3,3,2) |
| 23.24 | 3.8267 | 17.2 | (3,3,1) |
| 25.34 | 3.5150 | 16.1 | (4,2,2) |
| 26.52 | 3.3610 | 1.1 | (4,3,2) |
| 26.90 | 3.3140 | 4.0 | (4,3,3) |
| 28.39 | 3.1439 | 12.7 | (4,3,1) |
| 29.46 | 3.0323 | 2.3 | (4,4,3) |
| 29.81 | 2.9976 | 7.5 | (4,4,2) |
| 31.16 | 2.8700 | 8.3 | (4,4,4) |
| 32.15 | 2.7843 | 6.0 | (5,3,3) |
| 32.47 | 2.7574 | 1.1 | (5,3,2) |
| 33.73 | 2.6571 | 5.7 | (5,4,3) |
| 34.65 | 2.5887 | 2.7 | (5,4,2) |
| 37.01 | 2.4292 | 5.9 | (5,5,3) |
| 37.29 | 2.4113 | 17.4 | (5,1,4) |
Energy Properties
Formation Energy/atom
-0.16410
eV/atom
Energy/atom
-2.66826
eV/atom
Energy above Hull
0.0012
eV/atom
Uncorrected Energy
-2.6683
eV/atom
Volume/atom
19.85
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9890
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000500
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.879
Element Family
N/A
Solute Fraction
0.121
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.860
Family
Mg-based Alloy
Matrix Element
Mg · 0.879
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31499
Reference Citation
The crystal structure and related material properties of Mg29Ir4 were obtained from the Materials Project database (MP-ID: mp-31499, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Mg29Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.06002715
_cell_length_b 14.06002699
_cell_length_c 14.06002771
_cell_angle_alpha 59.99999828
_cell_angle_beta 59.99999865
_cell_angle_gamma 60.00000009
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg29Ir4
_chemical_formula_sum 'Mg87 Ir12'
_cell_volume 1965.36619799
_cell_formula_units_Z 3
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 0.15965856 0.15965856 0.94379577 1.0
Mg Mg1 1 0.15965856 0.94379577 0.73688810 1.0
Mg Mg2 1 0.73688810 0.15965856 0.15965856 1.0
Mg Mg3 1 0.15965856 0.73688810 0.15965856 1.0
Mg Mg4 1 0.94379577 0.15965856 0.73688810 1.0
Mg Mg5 1 0.94379577 0.73688810 0.15965856 1.0
Mg Mg6 1 0.73688810 0.94379577 0.15965856 1.0
Mg Mg7 1 0.94379577 0.15965856 0.15965856 1.0
Mg Mg8 1 0.15965856 0.94379577 0.15965856 1.0
Mg Mg9 1 0.73688810 0.15965856 0.94379577 1.0
Mg Mg10 1 0.15965856 0.73688810 0.94379577 1.0
Mg Mg11 1 0.15965856 0.15965856 0.73688810 1.0
Mg Mg12 1 0.76878341 0.76878341 0.43204889 1.0
Mg Mg13 1 0.76878341 0.43204889 0.03038429 1.0
Mg Mg14 1 0.03038429 0.76878341 0.76878341 1.0
Mg Mg15 1 0.76878341 0.03038429 0.76878341 1.0
Mg Mg16 1 0.43204889 0.76878341 0.03038429 1.0
Mg Mg17 1 0.43204889 0.03038429 0.76878341 1.0
Mg Mg18 1 0.03038429 0.43204889 0.76878341 1.0
Mg Mg19 1 0.43204889 0.76878341 0.76878341 1.0
Mg Mg20 1 0.76878341 0.43204889 0.76878341 1.0
Mg Mg21 1 0.03038429 0.76878341 0.43204889 1.0
Mg Mg22 1 0.76878341 0.03038429 0.43204889 1.0
Mg Mg23 1 0.76878341 0.76878341 0.03038429 1.0
Mg Mg24 1 0.28409249 0.28409249 0.93073141 1.0
Mg Mg25 1 0.28409249 0.93073141 0.50108360 1.0
Mg Mg26 1 0.50108360 0.28409249 0.28409249 1.0
Mg Mg27 1 0.28409249 0.50108360 0.28409249 1.0
Mg Mg28 1 0.93073141 0.28409249 0.50108360 1.0
Mg Mg29 1 0.93073141 0.50108360 0.28409249 1.0
Mg Mg30 1 0.50108360 0.93073141 0.28409249 1.0
Mg Mg31 1 0.93073141 0.28409249 0.28409249 1.0
Mg Mg32 1 0.28409249 0.93073141 0.28409249 1.0
Mg Mg33 1 0.50108360 0.28409249 0.93073141 1.0
Mg Mg34 1 0.28409249 0.50108360 0.93073141 1.0
Mg Mg35 1 0.28409249 0.28409249 0.50108360 1.0
Mg Mg36 1 0.52148220 0.52148220 0.78425424 1.0
Mg Mg37 1 0.52148220 0.78425424 0.17278136 1.0
Mg Mg38 1 0.17278136 0.52148220 0.52148220 1.0
Mg Mg39 1 0.52148220 0.17278136 0.52148220 1.0
Mg Mg40 1 0.78425424 0.52148220 0.17278136 1.0
Mg Mg41 1 0.78425424 0.17278136 0.52148220 1.0
Mg Mg42 1 0.17278136 0.78425424 0.52148220 1.0
Mg Mg43 1 0.78425424 0.52148220 0.52148220 1.0
Mg Mg44 1 0.52148220 0.78425424 0.52148220 1.0
Mg Mg45 1 0.17278136 0.52148220 0.78425424 1.0
Mg Mg46 1 0.52148220 0.17278136 0.78425424 1.0
Mg Mg47 1 0.52148220 0.52148220 0.17278136 1.0
Mg Mg48 1 0.01976682 0.01976682 0.36684954 1.0
Mg Mg49 1 0.01976682 0.36684954 0.59361682 1.0
Mg Mg50 1 0.59361682 0.01976682 0.01976682 1.0
Mg Mg51 1 0.01976682 0.59361682 0.01976682 1.0
Mg Mg52 1 0.36684954 0.01976682 0.59361682 1.0
Mg Mg53 1 0.36684954 0.59361682 0.01976682 1.0
Mg Mg54 1 0.59361682 0.36684954 0.01976682 1.0
Mg Mg55 1 0.36684954 0.01976682 0.01976682 1.0
Mg Mg56 1 0.01976682 0.36684954 0.01976682 1.0
Mg Mg57 1 0.59361682 0.01976682 0.36684954 1.0
Mg Mg58 1 0.01976682 0.59361682 0.36684954 1.0
Mg Mg59 1 0.01976682 0.01976682 0.59361682 1.0
Mg Mg60 1 0.35650628 0.14349372 0.14349372 1.0
Mg Mg61 1 0.14349372 0.14349372 0.35650628 1.0
Mg Mg62 1 0.35650628 0.35650628 0.14349372 1.0
Mg Mg63 1 0.14349372 0.35650628 0.35650628 1.0
Mg Mg64 1 0.14349372 0.35650628 0.14349372 1.0
Mg Mg65 1 0.35650628 0.14349372 0.35650628 1.0
Mg Mg66 1 0.86629461 0.63370539 0.63370539 1.0
Mg Mg67 1 0.63370539 0.63370539 0.86629461 1.0
Mg Mg68 1 0.86629461 0.86629461 0.63370539 1.0
Mg Mg69 1 0.63370539 0.86629461 0.86629461 1.0
Mg Mg70 1 0.63370539 0.86629461 0.63370539 1.0
Mg Mg71 1 0.86629461 0.63370539 0.86629461 1.0
Mg Mg72 1 0.67943450 0.32056550 0.32056550 1.0
Mg Mg73 1 0.32056550 0.32056550 0.67943450 1.0
Mg Mg74 1 0.67943450 0.67943450 0.32056550 1.0
Mg Mg75 1 0.32056550 0.67943450 0.67943450 1.0
Mg Mg76 1 0.32056550 0.67943450 0.32056550 1.0
Mg Mg77 1 0.67943450 0.32056550 0.67943450 1.0
Mg Mg78 1 0.55118968 0.55118968 0.55118968 1.0
Mg Mg79 1 0.55118968 0.55118968 0.34642896 1.0
Mg Mg80 1 0.34642896 0.55118968 0.55118968 1.0
Mg Mg81 1 0.55118968 0.34642896 0.55118968 1.0
Mg Mg82 1 0.91491523 0.91491523 0.91491523 1.0
Mg Mg83 1 0.91491523 0.91491523 0.25525231 1.0
Mg Mg84 1 0.25525231 0.91491523 0.91491523 1.0
Mg Mg85 1 0.91491523 0.25525231 0.91491523 1.0
Mg Mg86 1 0.00000000 -0.00000000 -0.00000000 1.0
Ir Ir87 1 0.15072122 0.15072122 0.15072122 1.0
Ir Ir88 1 0.15072122 0.15072122 0.54783534 1.0
Ir Ir89 1 0.54783534 0.15072122 0.15072122 1.0
Ir Ir90 1 0.15072122 0.54783534 0.15072122 1.0
Ir Ir91 1 0.41756169 0.41756169 0.41756169 1.0
Ir Ir92 1 0.41756169 0.41756169 0.74731293 1.0
Ir Ir93 1 0.74731293 0.41756169 0.41756169 1.0
Ir Ir94 1 0.41756169 0.74731293 0.41756169 1.0
Ir Ir95 1 0.65483630 0.65483630 0.65483630 1.0
Ir Ir96 1 0.65483630 0.65483630 0.03549009 1.0
Ir Ir97 1 0.03549009 0.65483630 0.65483630 1.0
Ir Ir98 1 0.65483630 0.03549009 0.65483630 1.0
