Basic Information
Formula
NiMoP2
MP-ID
mp-10208
Elements
3
Sites
8
Density
6.7283
g/cm³
Volume
106.90
ų
Cell a
3.3310
Å
Cell b
3.3310
Å
Cell c
11.1255
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 15.93 | 5.5627 | 3.2 | (0,0,0,2) |
| 31.00 | 2.8847 | 23.5 | (1,0,-1,0) |
| 31.00 | 2.8847 | 47.0 | (1,-1,0,0) |
| 32.05 | 2.7924 | 2.9 | (1,0,-1,1) |
| 32.05 | 2.7924 | 5.9 | (1,-1,0,1) |
| 32.18 | 2.7814 | 13.3 | (0,0,0,4) |
| 35.04 | 2.5609 | 2.7 | (1,0,-1,2) |
| 35.04 | 2.5609 | 5.4 | (1,-1,0,2) |
| 39.58 | 2.2770 | 8.2 | (1,0,-1,3) |
| 45.29 | 2.0023 | 100.0 | (1,0,-1,4) |
| 49.13 | 1.8543 | 1.3 | (0,0,0,6) |
| 55.15 | 1.6655 | 24.4 | (2,-1,-1,0) |
| 55.15 | 1.6655 | 12.2 | (1,-2,1,0) |
| 64.62 | 1.4424 | 2.6 | (2,0,-2,0) |
| 64.62 | 1.4424 | 5.3 | (2,-2,0,0) |
| 65.30 | 1.4289 | 6.5 | (2,-1,-1,4) |
| 65.30 | 1.4289 | 3.3 | (1,-2,1,4) |
| 67.26 | 1.3921 | 2.1 | (1,0,-1,7) |
| 67.33 | 1.3907 | 5.9 | (0,0,0,8) |
| 74.04 | 1.2804 | 7.3 | (2,0,-2,4) |
| 74.04 | 1.2804 | 14.7 | (2,-2,0,4) |
| 75.96 | 1.2527 | 10.7 | (1,0,-1,8) |
| 76.95 | 1.2391 | 1.6 | (2,-1,-1,6) |
| 89.99 | 1.0903 | 2.2 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-0.61151
eV/atom
Energy/atom
-14.62597
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6260
eV/atom
Volume/atom
13.36
ų
c/a Ratio
3.3400
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
162.731
GPa
GVRH
109.297
GPa
Young's Modulus E
267.911
GPa
Poisson Ratio ν
0.226
Pugh Ratio K/G
1.489
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.298
Lame λ
89.866
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Interstitial Alloy
Matrix Element
P · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10208
Reference Citation
The crystal structure and related material properties of NiMoP2 were obtained from the Materials Project database (MP-ID: mp-10208, 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_NiMoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33097149
_cell_length_b 3.33097089
_cell_length_c 11.12547996
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999591
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiMoP2
_chemical_formula_sum 'Ni2 Mo2 P4'
_cell_volume 106.90331151
_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
Ni Ni0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Ni Ni1 1 -0.00000000 -0.00000000 0.50000000 1.0
Mo Mo2 1 -0.00000000 -0.00000000 0.75000000 1.0
Mo Mo3 1 -0.00000000 0.00000000 0.25000000 1.0
P P4 1 0.33333300 0.66666700 0.38805011 1.0
P P5 1 0.66666700 0.33333300 0.88805011 1.0
P P6 1 0.33333300 0.66666700 0.11194989 1.0
P P7 1 0.66666700 0.33333300 0.61194989 1.0
