NiMoP2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10208 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NiMoP2

MP-ID

mp-10208

Elements

Sites

Density

6.7283

g/cm³

Volume

106.90

Å³

Cell a

3.3310

Cell b

3.3310

Cell c

11.1255

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

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

3.3400

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

162.731

GPa

G_VRH

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

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.8974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1176

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.664

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmkih aaadsrjr aaaembwz aaaeuscl aaafjipz

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

Loading 3D structure…

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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

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