Co2W4C

高熵材料 HEA 传统材料 TRA

MP-ID: mp-640163 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Co2W4C

MP-ID

mp-640163

Elements

Sites

Density

15.7979

g/cm³

Volume

363.78

Å³

Cell a

8.0128

Cell b

8.0128

Cell c

8.0128

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
22.19	4.0064	2.6	(1,0,-1)
26.08	3.4167	3.0	(2,2,1)
27.26	3.2712	7.4	(2,0,0)
31.58	2.8330	3.9	(2,2,0)
34.50	2.5997	48.4	(3,1,1)
38.94	2.3131	48.8	(3,3,2)
41.40	2.1808	100.0	(3,3,3)
45.27	2.0032	35.8	(2,0,-2)
47.47	1.9154	2.4	(3,1,-1)
48.18	1.8886	2.4	(4,3,3)
50.97	1.7917	4.0	(4,3,1)
53.65	1.7083	10.2	(4,4,2)
56.24	1.6356	2.8	(4,0,0)
58.14	1.5868	5.7	(4,3,0)
63.01	1.4753	6.3	(5,4,2)
65.95	1.4165	3.3	(4,4,0)
67.68	1.3844	15.5	(5,5,3)
70.52	1.3355	42.3	(6,3,3)
72.20	1.3085	15.0	(6,4,3)
72.75	1.2999	3.8	(6,2,2)
74.96	1.2669	2.4	(6,4,2)
76.60	1.2438	5.0	(6,5,4)
79.31	1.2080	3.5	(6,5,5)
85.20	1.1389	19.0	(7,4,4)

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Energy Properties

Formation Energy/atom

-0.04363

eV/atom

Energy/atom

-34.59890

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-10.8206

eV/atom

Volume/atom

12.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.571

Element Family

5d-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

0.8365

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.626%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2427

smaller = more stable mixing

VEC

6.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.041

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadcavi aaadntcb aaadwniv aaaetqvq aaafcmzh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640163

Reference Citation

The crystal structure and related material properties of Co2W4C were obtained from the Materials Project database (MP-ID: mp-640163, 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_Co2W4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01283788
_cell_length_b   8.01283788
_cell_length_c   8.01283788
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2W4C
_chemical_formula_sum   'Co8 W16 C4'
_cell_volume   363.78439850
_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
  Co  Co0  1  0.91853300  0.24440200  0.91853300  1.0
  Co  Co1  1  0.24440200  0.91853300  0.91853300  1.0
  Co  Co2  1  0.91853300  0.91853300  0.24440200  1.0
  Co  Co3  1  0.00559800  0.33146700  0.33146700  1.0
  Co  Co4  1  0.33146700  0.00559800  0.33146700  1.0
  Co  Co5  1  0.91853300  0.91853300  0.91853300  1.0
  Co  Co6  1  0.33146700  0.33146700  0.33146700  1.0
  Co  Co7  1  0.33146700  0.33146700  0.00559800  1.0
  W  W8  1  0.62500000  0.12500000  0.12500000  1.0
  W  W9  1  0.56169000  0.93831000  0.56169000  1.0
  W  W10  1  0.68831000  0.31169000  0.68831000  1.0
  W  W11  1  0.68831000  0.68831000  0.31169000  1.0
  W  W12  1  0.31169000  0.31169000  0.68831000  1.0
  W  W13  1  0.68831000  0.31169000  0.31169000  1.0
  W  W14  1  0.31169000  0.68831000  0.68831000  1.0
  W  W15  1  0.93831000  0.56169000  0.56169000  1.0
  W  W16  1  0.12500000  0.12500000  0.62500000  1.0
  W  W17  1  0.93831000  0.93831000  0.56169000  1.0
  W  W18  1  0.31169000  0.68831000  0.31169000  1.0
  W  W19  1  0.56169000  0.56169000  0.93831000  1.0
  W  W20  1  0.93831000  0.56169000  0.93831000  1.0
  W  W21  1  0.12500000  0.62500000  0.12500000  1.0
  W  W22  1  0.12500000  0.12500000  0.12500000  1.0
  W  W23  1  0.56169000  0.93831000  0.93831000  1.0
  C  C24  1  0.62500000  0.62500000  0.62500000  1.0
  C  C25  1  0.12500000  0.62500000  0.62500000  1.0
  C  C26  1  0.62500000  0.12500000  0.62500000  1.0
  C  C27  1  0.62500000  0.62500000  0.12500000  1.0

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