Basic Information
Formula
MoPt
MP-ID
mp-999502
Elements
2
Sites
4
Density
15.9280
g/cm³
Volume
60.68
ų
Cell a
4.4766
Å
Cell b
2.7337
Å
Cell c
4.9584
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 17.89 | 4.9584 | 8.2 | (0,0,1) |
| 26.83 | 3.3228 | 17.7 | (1,0,1) |
| 32.76 | 2.7337 | 7.4 | (0,1,0) |
| 36.23 | 2.4792 | 11.3 | (0,0,2) |
| 37.57 | 2.3940 | 27.2 | (0,1,1) |
| 40.29 | 2.2383 | 40.9 | (2,0,0) |
| 41.64 | 2.1688 | 59.3 | (1,0,2) |
| 42.84 | 2.1111 | 100.0 | (1,1,1) |
| 44.41 | 2.0401 | 1.8 | (2,0,1) |
| 49.64 | 1.8365 | 1.1 | (0,1,2) |
| 52.86 | 1.7319 | 4.2 | (2,1,0) |
| 53.97 | 1.6991 | 6.2 | (1,1,2) |
| 55.29 | 1.6614 | 6.7 | (2,0,2) |
| 55.61 | 1.6528 | 1.8 | (0,0,3) |
| 56.27 | 1.6350 | 16.8 | (2,1,1) |
| 65.30 | 1.4289 | 1.7 | (3,0,1) |
| 66.06 | 1.4144 | 18.9 | (0,1,3) |
| 68.67 | 1.3669 | 8.5 | (0,2,0) |
| 70.88 | 1.3296 | 1.8 | (2,0,3) |
| 74.17 | 1.2785 | 10.9 | (3,0,2) |
| 75.00 | 1.2664 | 19.3 | (3,1,1) |
| 75.16 | 1.2641 | 2.3 | (1,2,1) |
| 76.91 | 1.2396 | 2.2 | (0,0,4) |
| 80.19 | 1.1970 | 2.3 | (0,2,2) |
Energy Properties
Formation Energy/atom
-0.35810
eV/atom
Energy/atom
-39.13795
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.1380
eV/atom
Volume/atom
15.17
ų
c/a Ratio
1.1076
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
275.137
GPa
GVRH
137.971
GPa
Young's Modulus E
354.634
GPa
Poisson Ratio ν
0.285
Pugh Ratio K/G
1.994
Vickers Hardness Est.
12.925
GPa
Ductility
Brittle
Anisotropy
0.146
Lame λ
183.156
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mo · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1460
Homogeneous Poisson ν
0.2850
Debye Temperature
394.5
K
Sound Velocity
3,281.3
m/s
Homogeneity
0.2850
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999502
Reference Citation
The crystal structure and related material properties of MoPt were obtained from the Materials Project database (MP-ID: mp-999502, 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_MoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47661493
_cell_length_b 2.73373498
_cell_length_c 4.95840250
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoPt
_chemical_formula_sum 'Mo2 Pt2'
_cell_volume 60.68032897
_cell_formula_units_Z 2
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
Mo Mo0 1 0.25000000 -0.00000000 0.16175037 1.0
Mo Mo1 1 0.75000000 -0.00000000 0.83824963 1.0
Pt Pt2 1 0.25000000 0.50000000 0.66272895 1.0
Pt Pt3 1 0.75000000 0.50000000 0.33727105 1.0
