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MgTiIr2

Elasticity Data ELA

MP-ID: mp-864908 · Space group: Fm-3m (#225)

Basic Information

Formula
MgTiIr2
MP-ID
mp-864908
Elements
3
Sites
4
Density
13.0093
g/cm³
Volume
58.28
ų
Cell a
4.3522
Å
Cell b
4.3522
Å
Cell c
4.3522
Å
α Angle
59.99
°
β Angle
59.99
°
γ Angle
59.99
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 11)
2θd (Å)Ihkl
29.02 3.0773 100.0 (1,1,0)
41.50 2.1761 85.0 (2,1,1)
41.50 2.1758 85.0 (1,0,-1)
51.43 1.7769 7.2 (2,2,2)
51.43 1.7766 21.6 (2,0,0)
60.14 1.5387 28.4 (2,2,0)
68.13 1.3763 19.1 (3,2,1)
68.14 1.3761 19.1 (2,1,-1)
75.70 1.2564 14.5 (3,3,2)
75.71 1.2563 28.9 (3,1,0)
75.71 1.2562 14.4 (2,-1,-1)
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Energy Properties

Formation Energy/atom
-0.76746
eV/atom
Energy/atom
-7.56816
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.3357
eV/atom
Volume/atom
14.57
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.013
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
191.279
GPa
GVRH
107.865
GPa
Young's Modulus E
272.393
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.773
Vickers Hardness Est.
12.819
GPa
Ductility
Brittle
Anisotropy
0.039
Lame λ
119.369
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0390
Homogeneous Poisson ν
0.2630
Debye Temperature
390.1
K
Sound Velocity
3,201.5
m/s
Homogeneity
0.2630

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-864908
Reference Citation

The crystal structure and related material properties of MgTiIr2 were obtained from the Materials Project database (MP-ID: mp-864908, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_MgTiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35222178
_cell_length_b   4.35222178
_cell_length_c   4.35222178
_cell_angle_alpha   59.99163293
_cell_angle_beta   59.99163293
_cell_angle_gamma   59.99163293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiIr2
_chemical_formula_sum   'Mg1 Ti1 Ir2'
_cell_volume   58.28216239
_cell_formula_units_Z   1
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  0.25000000  0.25000000  0.25000000  1.0
  Ti  Ti1  1  0.75000000  0.75000000  0.75000000  1.0
  Ir  Ir2  1  0.00000556  0.00000556  0.00000556  1.0
  Ir  Ir3  1  0.49999444  0.49999444  0.49999444  1.0
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