Ni2Mo4N

高熵材料 HEA 传统材料 TRA

MP-ID: mp-644742 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Ni2Mo4N

MP-ID

mp-644742

Elements

Sites

Density

9.5528

g/cm³

Volume

358.19

Å³

Cell a

7.9716

Cell b

7.9716

Cell c

7.9716

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 22)

2θ	d (Å)	I	hkl
13.60	6.5088	2.4	(1,1,1)
22.30	3.9858	1.8	(2,1,1)
34.68	2.5863	20.0	(3,1,1)
39.15	2.3012	37.8	(3,3,2)
41.63	2.1696	100.0	(3,3,3)
45.52	1.9929	42.6	(4,2,2)
47.73	1.9056	2.2	(4,3,2)
48.45	1.8789	6.0	(4,3,3)
53.95	1.6995	7.0	(4,4,2)
56.56	1.6272	1.1	(4,4,4)
58.47	1.5786	2.5	(5,3,3)
63.37	1.4677	7.5	(5,4,4)
66.33	1.4092	2.1	(4,4,0)
68.08	1.3773	8.1	(5,5,3)
70.94	1.3286	32.7	(5,5,2)
72.63	1.3018	10.1	(6,4,3)
73.19	1.2932	3.0	(6,2,2)
77.07	1.2374	4.8	(6,5,4)
77.62	1.2300	3.0	(6,5,3)
81.44	1.1818	1.1	(6,5,2)
85.75	1.1330	17.0	(6,6,5)
88.43	1.1055	6.6	(6,5,1)

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Energy Properties

Formation Energy/atom

-0.23836

eV/atom

Energy/atom

-9.27852

eV/atom

Energy above Hull

0.0335

eV/atom

Uncorrected Energy

-9.2270

eV/atom

Volume/atom

12.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.5048

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.248%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3543

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.959

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrvac aaaeavaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644742

Reference Citation

The crystal structure and related material properties of Ni2Mo4N were obtained from the Materials Project database (MP-ID: mp-644742, 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_Ni2Mo4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97156123
_cell_length_b   7.97156123
_cell_length_c   7.97156123
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Mo4N
_chemical_formula_sum   'Ni8 Mo16 N4'
_cell_volume   358.19140498
_cell_formula_units_Z   4
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  0.99584400  0.33471900  0.33471900  1.0
  Ni  Ni1  1  0.91528100  0.91528100  0.91528100  1.0
  Ni  Ni2  1  0.33471900  0.33471900  0.99584400  1.0
  Ni  Ni3  1  0.91528100  0.91528100  0.25415600  1.0
  Ni  Ni4  1  0.25415600  0.91528100  0.91528100  1.0
  Ni  Ni5  1  0.33471900  0.99584400  0.33471900  1.0
  Ni  Ni6  1  0.91528100  0.25415600  0.91528100  1.0
  Ni  Ni7  1  0.33471900  0.33471900  0.33471900  1.0
  Mo  Mo8  1  0.30531300  0.69468700  0.69468700  1.0
  Mo  Mo9  1  0.12500000  0.12500000  0.62500000  1.0
  Mo  Mo10  1  0.55531300  0.55531300  0.94468700  1.0
  Mo  Mo11  1  0.30531300  0.69468700  0.30531300  1.0
  Mo  Mo12  1  0.30531300  0.30531300  0.69468700  1.0
  Mo  Mo13  1  0.69468700  0.30531300  0.30531300  1.0
  Mo  Mo14  1  0.94468700  0.94468700  0.55531300  1.0
  Mo  Mo15  1  0.94468700  0.55531300  0.94468700  1.0
  Mo  Mo16  1  0.94468700  0.55531300  0.55531300  1.0
  Mo  Mo17  1  0.55531300  0.94468700  0.94468700  1.0
  Mo  Mo18  1  0.12500000  0.12500000  0.12500000  1.0
  Mo  Mo19  1  0.69468700  0.69468700  0.30531300  1.0
  Mo  Mo20  1  0.69468700  0.30531300  0.69468700  1.0
  Mo  Mo21  1  0.55531300  0.94468700  0.55531300  1.0
  Mo  Mo22  1  0.62500000  0.12500000  0.12500000  1.0
  Mo  Mo23  1  0.12500000  0.62500000  0.12500000  1.0
  N  N24  1  0.62500000  0.12500000  0.62500000  1.0
  N  N25  1  0.62500000  0.62500000  0.12500000  1.0
  N  N26  1  0.12500000  0.62500000  0.62500000  1.0
  N  N27  1  0.62500000  0.62500000  0.62500000  1.0

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