Basic Information
Formula
MgPt3
MP-ID
mp-30777
Elements
2
Sites
4
Density
16.6653
g/cm³
Volume
60.74
ų
Cell a
3.9304
Å
Cell b
3.9311
Å
Cell c
3.9311
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.62 | 3.9311 | 16.0 | (0,1,0) |
| 22.62 | 3.9304 | 8.0 | (1,0,0) |
| 32.20 | 2.7797 | 6.7 | (0,1,1) |
| 32.21 | 2.7794 | 13.3 | (1,1,0) |
| 39.72 | 2.2695 | 100.0 | (1,1,1) |
| 46.19 | 1.9655 | 32.7 | (0,2,0) |
| 46.19 | 1.9652 | 16.4 | (2,0,0) |
| 52.02 | 1.7580 | 3.6 | (0,2,1) |
| 52.02 | 1.7580 | 3.6 | (1,2,0) |
| 52.03 | 1.7578 | 3.6 | (2,1,0) |
| 57.42 | 1.6048 | 5.3 | (1,2,1) |
| 57.43 | 1.6047 | 2.7 | (2,1,1) |
| 67.38 | 1.3898 | 10.7 | (0,2,2) |
| 67.38 | 1.3897 | 21.4 | (2,2,0) |
| 72.08 | 1.3103 | 1.4 | (1,2,2) |
| 72.08 | 1.3103 | 2.8 | (2,2,1) |
| 76.66 | 1.2431 | 1.2 | (0,3,1) |
| 76.66 | 1.2431 | 1.2 | (1,3,0) |
| 76.67 | 1.2429 | 1.2 | (3,1,0) |
| 81.15 | 1.1852 | 25.9 | (1,3,1) |
| 81.16 | 1.1851 | 12.9 | (3,1,1) |
| 85.59 | 1.1347 | 11.5 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.57028
eV/atom
Energy/atom
-5.53124
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.2980
eV/atom
Volume/atom
15.18
ų
c/a Ratio
1.0002
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
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
183.899
GPa
GVRH
78.069
GPa
Young's Modulus E
205.174
GPa
Poisson Ratio ν
0.314
Pugh Ratio K/G
2.356
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.615
Lame λ
131.853
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Pt · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30777
Reference Citation
The crystal structure and related material properties of MgPt3 were obtained from the Materials Project database (MP-ID: mp-30777, 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_MgPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93036214
_cell_length_b 3.93105185
_cell_length_c 3.93105185
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPt3
_chemical_formula_sum 'Mg1 Pt3'
_cell_volume 60.73654899
_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 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 -0.00000000 0.50000000 1.0
Pt Pt3 1 0.50000000 0.50000000 -0.00000000 1.0
