MoP
传统材料 TRAMP-ID: mp-1001837 · Space group: F-43m (#216)
Basic Information
Formula
MoP
MP-ID
mp-1001837
Elements
2
Sites
2
Density
5.2638
g/cm³
Volume
40.04
ų
Cell a
3.8400
Å
Cell b
3.8400
Å
Cell c
3.8400
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.47 | 3.1353 | 100.0 | (1,1,1) |
| 32.99 | 2.7153 | 21.5 | (1,1,0) |
| 47.35 | 1.9200 | 54.6 | (2,1,1) |
| 56.18 | 1.6374 | 41.4 | (2,2,1) |
| 58.91 | 1.5677 | 5.3 | (2,2,2) |
| 69.20 | 1.3576 | 8.6 | (2,2,0) |
| 76.46 | 1.2458 | 16.8 | (3,2,2) |
| 78.82 | 1.2143 | 6.8 | (3,2,1) |
| 88.13 | 1.1085 | 19.0 | (3,3,2) |
Energy Properties
Formation Energy/atom
0.19826
eV/atom
Energy/atom
-17.33877
eV/atom
Energy above Hull
0.8943
eV/atom
Uncorrected Energy
-7.8908
eV/atom
Volume/atom
20.02
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
0.9844
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.024590
μB/ų
Elastic Properties
KVRH
124.657
GPa
GVRH
1.864
GPa
Young's Modulus E
5.564
GPa
Poisson Ratio ν
0.493
Pugh Ratio K/G
66.876
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-8.894
Lame λ
123.414
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mo · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.589
Family
Binary Alloy
Matrix Element
Mo · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001837
Reference Citation
The crystal structure and related material properties of MoP were obtained from the Materials Project database (MP-ID: mp-1001837, 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_MoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83995045
_cell_length_b 3.83995045
_cell_length_c 3.83995045
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoP
_chemical_formula_sum 'Mo1 P1'
_cell_volume 40.03703078
_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
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1.0
P P1 1 0.25000000 0.25000000 0.25000000 1.0
