Fe6W6C

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-624243 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Fe6W6C

MP-ID

mp-624243

Elements

Sites

Density

14.3761

g/cm³

Volume

335.00

Å³

Cell a

7.7956

Cell b

7.7957

Cell c

7.7957

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

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
13.91	6.3651	14.1	(0,1,0)
13.91	6.3651	28.1	(0,0,1)
13.91	6.3651	14.0	(1,0,0)
22.81	3.8978	5.1	(0,1,-1)
22.81	3.8978	5.1	(1,2,1)
22.81	3.8978	5.1	(1,1,2)
22.81	3.8978	5.1	(1,-1,0)
22.81	3.8978	5.1	(2,1,1)
22.81	3.8978	5.1	(1,0,-1)
32.49	2.7562	100.0	(2,2,0)
32.49	2.7562	50.0	(0,2,2)
35.49	2.5293	12.5	(0,2,-1)
35.49	2.5293	12.5	(1,3,1)
35.49	2.5293	12.5	(0,1,-2)
35.49	2.5293	12.5	(2,3,2)
35.49	2.5293	12.5	(1,-2,0)
35.49	2.5293	12.5	(1,1,3)
35.49	2.5292	12.5	(2,2,3)
35.49	2.5292	12.5	(3,2,2)
35.49	2.5292	12.5	(1,0,-2)
35.49	2.5292	12.5	(2,-1,0)
35.49	2.5292	12.5	(3,1,1)
35.49	2.5292	12.5	(2,0,-1)
40.07	2.2504	22.3	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.05462

eV/atom

Energy/atom

-10.65461

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.0651

eV/atom

Volume/atom

12.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.2500

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.084330

μB/Å³

Elastic Properties

K_VRH

0.000

GPa

G_VRH

-84.123

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.255

Pugh Ratio K/G

0.000

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-3,573.755

Lame λ

56.082

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.077

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

1.3624

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.519%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2820

smaller = more stable mixing

VEC

6.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.763

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.462

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-3,573.7550

Homogeneous Poisson ν

0.2550

Homogeneity

0.2550

Related Tasks

Related computation task IDs (5)

aaadnisw aaadtekn aaaetmzf aaafwwao aaagahqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-624243

Reference Citation

The crystal structure and related material properties of Fe6W6C were obtained from the Materials Project database (MP-ID: mp-624243, 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_Fe6W6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79563673
_cell_length_b   7.79567113
_cell_length_c   7.79565721
_cell_angle_alpha   60.00011324
_cell_angle_beta   59.99989207
_cell_angle_gamma   59.99993816
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe6W6C
_chemical_formula_sum   'Fe12 W12 C2'
_cell_volume   334.99833898
_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
  Fe  Fe0  1  0.91855925  0.24429337  0.91857563  1.0
  Fe  Fe1  1  0.33144301  0.00569826  0.33142913  1.0
  Fe  Fe2  1  0.33144463  0.33142902  0.33142924  1.0
  Fe  Fe3  1  0.00570151  0.33143139  0.33143352  1.0
  Fe  Fe4  1  0.91855810  0.91857641  0.24429321  1.0
  Fe  Fe5  1  0.24428917  0.91857161  0.91857094  1.0
  Fe  Fe6  1  0.33144458  0.33142709  0.00569941  1.0
  Fe  Fe7  1  0.12500104  0.12500497  0.62499936  1.0
  Fe  Fe8  1  0.91855798  0.91857580  0.91857496  1.0
  Fe  Fe9  1  0.12500049  0.62499523  0.12500552  1.0
  Fe  Fe10  1  0.12499296  0.12500089  0.12499908  1.0
  Fe  Fe11  1  0.62500299  0.12500288  0.12500230  1.0
  W  W12  1  0.30486731  0.69511345  0.69511654  1.0
  W  W13  1  0.30486719  0.30489539  0.69511907  1.0
  W  W14  1  0.55494771  0.94505513  0.55494307  1.0
  W  W15  1  0.94505755  0.55494387  0.55494598  1.0
  W  W16  1  0.55494616  0.94505360  0.94505376  1.0
  W  W17  1  0.69512911  0.30488626  0.30488063  1.0
  W  W18  1  0.94505502  0.55494244  0.94505223  1.0
  W  W19  1  0.30487216  0.69511729  0.30488888  1.0
  W  W20  1  0.55494813  0.55494020  0.94505637  1.0
  W  W21  1  0.69513052  0.30488183  0.69510865  1.0
  W  W22  1  0.69512726  0.69511298  0.30487803  1.0
  W  W23  1  0.94505527  0.94505134  0.55494386  1.0
  C  C24  1  0.75000236  0.74999922  0.74999962  1.0
  C  C25  1  0.49999854  0.50000006  0.50000102  1.0

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