Ni2W4C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-974038 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Ni2W4C

MP-ID

mp-974038

Elements

Sites

Density

16.0983

g/cm³

Volume

356.80

Å³

Cell a

7.9611

Cell b

7.9611

Cell c

7.9611

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 24)

2θ	d (Å)	I	hkl
22.33	3.9806	6.1	(1,0,-1)
22.33	3.9806	6.1	(2,1,1)
26.25	3.3947	2.2	(1,1,-1)
26.25	3.3947	4.4	(2,1,0)
26.25	3.3946	2.2	(2,2,1)
27.44	3.2502	15.0	(2,0,0)
27.44	3.2501	5.0	(2,2,2)
31.79	2.8147	13.2	(2,2,0)
34.73	2.5830	35.1	(1,0,-2)
34.73	2.5830	35.1	(2,0,-1)
34.73	2.5830	35.1	(3,1,1)
34.73	2.5829	35.0	(3,2,2)
39.20	2.2982	36.7	(2,-1,-1)
39.20	2.2982	73.3	(3,1,0)
39.20	2.2982	12.2	(3,2,3)
39.20	2.2982	24.4	(3,3,2)
41.68	2.1668	17.6	(0,0,3)
41.68	2.1668	95.3	(2,2,-1)
41.68	2.1668	100.0	(3,2,0)
41.68	2.1668	20.0	(0,3,2)
41.68	2.1668	60.0	(3,3,1)
41.68	2.1667	17.6	(3,3,3)
45.58	1.9903	64.3	(2,0,-2)
45.58	1.9903	64.3	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.05631

eV/atom

Energy/atom

-34.25371

eV/atom

Energy above Hull

0.0065

eV/atom

Uncorrected Energy

-34.2537

eV/atom

Volume/atom

12.74

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

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

0.7946

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.680%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2296

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.768

Family

Interstitial Alloy

Matrix Element

W · 0.571

Related Tasks

Related computation task IDs (5)

aaadoast aaadwmww aaaeshwz aaafcuvm aaagbkbq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974038

Reference Citation

The crystal structure and related material properties of Ni2W4C were obtained from the Materials Project database (MP-ID: mp-974038, 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_Ni2W4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96113973
_cell_length_b   7.96113975
_cell_length_c   7.96114023
_cell_angle_alpha   60.00121351
_cell_angle_beta   60.00121160
_cell_angle_gamma   60.00120901
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2W4C
_chemical_formula_sum   'Ni8 W16 C4'
_cell_volume   356.79823564
_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  0.83321290  0.83321256  0.83321317  1.0
  Ni  Ni1  1  0.83321220  0.83321196  0.50036242  1.0
  Ni  Ni2  1  0.50036242  0.83321192  0.83321235  1.0
  Ni  Ni3  1  0.83321242  0.50036150  0.83321258  1.0
  Ni  Ni4  1  0.41679557  0.41679519  0.41679543  1.0
  Ni  Ni5  1  0.41679594  0.41679607  0.74961404  1.0
  Ni  Ni6  1  0.41679605  0.74961384  0.41679593  1.0
  Ni  Ni7  1  0.74961422  0.41679595  0.41679587  1.0
  W  W8  1  0.44120194  0.05879811  0.05879753  1.0
  W  W9  1  0.05879788  0.44120183  0.44120173  1.0
  W  W10  1  0.05879780  0.44120223  0.05879766  1.0
  W  W11  1  0.05879762  0.05879806  0.44120199  1.0
  W  W12  1  0.44120158  0.05879816  0.44120171  1.0
  W  W13  1  0.44120175  0.44120203  0.05879773  1.0
  W  W14  1  0.19125529  0.80874501  0.19125523  1.0
  W  W15  1  0.80874465  0.19125544  0.80874481  1.0
  W  W16  1  0.80874474  0.19125553  0.19125524  1.0
  W  W17  1  0.19125524  0.19125552  0.80874483  1.0
  W  W18  1  0.19125518  0.80874472  0.80874494  1.0
  W  W19  1  0.80874480  0.80874494  0.19125510  1.0
  W  W20  1  0.62498822  0.62498799  0.62498841  1.0
  W  W21  1  0.62498839  0.62498819  0.12503546  1.0
  W  W22  1  0.12503579  0.62498796  0.62498842  1.0
  W  W23  1  0.62498832  0.12503541  0.62498847  1.0
  C  C24  1  0.12500506  0.12500494  0.12500508  1.0
  C  C25  1  0.12500491  0.12500504  0.62498506  1.0
  C  C26  1  0.62498506  0.12500501  0.12500494  1.0
  C  C27  1  0.12500505  0.62498492  0.12500488  1.0

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