Fe21(WC3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-641595 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Fe21(WC3)2

MP-ID

mp-641595

Elements

Sites

Density

9.3168

g/cm³

Volume

287.39

Å³

Cell a

7.4076

Cell b

7.4065

Cell c

7.4075

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-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
16.93	5.2381	83.1	(1,0,1)
16.93	5.2378	83.1	(0,1,1)
16.93	5.2376	83.1	(1,1,0)
24.03	3.7039	32.8	(1,0,-1)
24.03	3.7038	32.8	(2,1,1)
24.03	3.7038	32.8	(1,-1,0)
24.03	3.7038	32.8	(1,1,2)
24.03	3.7036	32.8	(0,1,-1)
24.03	3.7033	32.8	(1,2,1)
29.54	3.0243	11.2	(2,0,0)
29.54	3.0242	11.2	(0,0,2)
29.54	3.0239	11.2	(2,2,2)
29.54	3.0238	11.2	(0,2,0)
38.43	2.3426	53.3	(1,-1,-2)
38.43	2.3425	53.3	(3,1,2)
38.43	2.3425	53.3	(2,-1,1)
38.43	2.3425	53.3	(2,1,-1)
38.43	2.3425	53.3	(2,1,3)
38.43	2.3424	53.3	(1,-1,2)
38.43	2.3424	53.3	(1,-2,-1)
38.43	2.3424	53.3	(1,2,3)
38.43	2.3424	53.3	(3,2,1)
38.43	2.3423	53.2	(1,2,-1)
38.43	2.3422	53.3	(1,3,2)

Get direct link

Energy Properties

Formation Energy/atom

0.03323

eV/atom

Energy/atom

-8.90376

eV/atom

Energy above Hull

0.0499

eV/atom

Uncorrected Energy

-8.9038

eV/atom

Volume/atom

9.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

30.2319

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.105190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.724

Element Family

3d-TM

Solute Fraction

0.276

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7441

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1867

J/mol·K

Ω Parameter

0.4360

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3037

smaller = more stable mixing

VEC

7.034

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.446

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefkvp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-641595

Reference Citation

The crystal structure and related material properties of Fe21(WC3)2 were obtained from the Materials Project database (MP-ID: mp-641595, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Fe21(WC3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40756567
_cell_length_b   7.40652480
_cell_length_c   7.40749901
_cell_angle_alpha   60.00178600
_cell_angle_beta   60.00295418
_cell_angle_gamma   60.00458398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe21(WC3)2
_chemical_formula_sum   'Fe21 W2 C6'
_cell_volume   287.39366900
_cell_formula_units_Z   1
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  0.61639300  0.61635400  0.15093300  1.0
  Fe  Fe1  1  0.38366400  0.38367800  0.38363300  1.0
  Fe  Fe2  1  0.66172500  0.99997400  0.33828300  1.0
  Fe  Fe3  1  0.99996200  0.99999500  0.33828400  1.0
  Fe  Fe4  1  0.33829800  0.99998200  0.66171400  1.0
  Fe  Fe5  1  0.33831200  0.00000200  0.99994700  1.0
  Fe  Fe6  1  0.99999900  0.33829400  0.00000400  1.0
  Fe  Fe7  1  0.66172700  0.00000500  0.00001500  1.0
  Fe  Fe8  1  0.00001000  0.33823500  0.66172300  1.0
  Fe  Fe9  1  0.33829200  0.66175300  0.99993900  1.0
  Fe  Fe10  1  0.61635500  0.15096600  0.61638100  1.0
  Fe  Fe11  1  0.99998400  0.66172500  0.00000900  1.0
  Fe  Fe12  1  0.61636400  0.61630500  0.61637100  1.0
  Fe  Fe13  1  0.15091600  0.61633500  0.61641800  1.0
  Fe  Fe14  1  0.00001300  0.00001300  0.99999000  1.0
  Fe  Fe15  1  0.00001900  0.00000400  0.66173800  1.0
  Fe  Fe16  1  0.38369200  0.84899500  0.38363200  1.0
  Fe  Fe17  1  0.84903100  0.38368600  0.38362800  1.0
  Fe  Fe18  1  0.66172200  0.33824000  0.00000500  1.0
  Fe  Fe19  1  0.99993500  0.66176300  0.33827900  1.0
  Fe  Fe20  1  0.38364800  0.38366300  0.84903600  1.0
  W  W21  1  0.24996400  0.25003100  0.24996700  1.0
  W  W22  1  0.74998100  0.74998000  0.75005100  1.0
  C  C23  1  0.28028000  0.71972100  0.28028600  1.0
  C  C24  1  0.28028200  0.28021300  0.71973900  1.0
  C  C25  1  0.28026100  0.71978800  0.71973200  1.0
  C  C26  1  0.71972100  0.28025000  0.28028300  1.0
  C  C27  1  0.71974100  0.71976800  0.28026300  1.0
  C  C28  1  0.71971100  0.28028000  0.71971700  1.0

Get direct link