U(WC)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672676 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

U(WC)4

MP-ID

mp-672676

Elements

Sites

Density

15.2893

g/cm³

Volume

221.87

Å³

Cell a

8.4102

Cell b

8.4102

Cell c

3.1368

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
30.05	2.9735	7.2	(2,2,0)
30.41	2.9391	4.0	(1,0,1)
33.70	2.6595	61.5	(3,1,0)
35.71	2.5143	2.3	(2,0,1)
37.33	2.4090	100.0	(2,1,1)
38.60	2.3326	3.9	(3,2,0)
43.02	2.1026	3.2	(4,0,0)
43.28	2.0903	2.1	(3,0,1)
44.41	2.0398	3.1	(4,1,0)
45.77	1.9823	2.7	(3,3,0)
48.40	1.8806	14.8	(4,2,0)
48.64	1.8718	6.9	(3,2,1)
53.59	1.7100	9.8	(4,1,1)
55.73	1.6494	2.3	(5,1,0)
58.88	1.5684	8.4	(0,0,2)
62.47	1.4867	4.1	(4,4,0)
62.67	1.4824	22.7	(4,3,1)
63.75	1.4599	2.6	(5,1,1)
64.62	1.4423	2.4	(5,3,0)
66.73	1.4017	4.0	(6,0,0)
66.93	1.3981	11.7	(5,2,1)
67.52	1.3873	1.6	(2,2,2)
69.59	1.3510	16.0	(3,1,2)
70.86	1.3298	2.1	(6,2,0)

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Energy Properties

Formation Energy/atom

-0.16648

eV/atom

Energy/atom

-36.30005

eV/atom

Energy above Hull

0.0653

eV/atom

Uncorrected Energy

-11.2408

eV/atom

Volume/atom

12.33

Å³

c/a Ratio

0.3730

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4569

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.5822

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.203%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3495

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.198

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.619

Family

W-rich Multi-Component

Matrix Element

W · 0.444

Related Tasks

Related computation task IDs (5)

aaadnfjd aaadqyzt aaaefvzf aaaeruyg aaafjesk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672676

Reference Citation

The crystal structure and related material properties of U(WC)4 were obtained from the Materials Project database (MP-ID: mp-672676, 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_U(WC)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41019400
_cell_length_b   8.41019400
_cell_length_c   3.13682500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U(WC)4
_chemical_formula_sum   'U2 W8 C8'
_cell_volume   221.87190811
_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
  U  U0  1  0.00000000  0.00000000  0.00000000  1.0
  U  U1  1  0.50000000  0.50000000  0.50000000  1.0
  W  W2  1  0.38674400  0.15330100  0.00000000  1.0
  W  W3  1  0.15330100  0.61325600  0.00000000  1.0
  W  W4  1  0.31872500  0.85469000  0.50000000  1.0
  W  W5  1  0.14531000  0.31872500  0.50000000  1.0
  W  W6  1  0.61325600  0.84669900  0.00000000  1.0
  W  W7  1  0.68127500  0.14531000  0.50000000  1.0
  W  W8  1  0.85469000  0.68127500  0.50000000  1.0
  W  W9  1  0.84669900  0.38674400  0.00000000  1.0
  C  C10  1  0.77386100  0.91521200  0.50000000  1.0
  C  C11  1  0.22613900  0.08478800  0.50000000  1.0
  C  C12  1  0.91521200  0.22613900  0.50000000  1.0
  C  C13  1  0.29450400  0.39432500  0.00000000  1.0
  C  C14  1  0.39432500  0.70549600  0.00000000  1.0
  C  C15  1  0.08478800  0.77386100  0.50000000  1.0
  C  C16  1  0.60567500  0.29450400  0.00000000  1.0
  C  C17  1  0.70549600  0.60567500  0.00000000  1.0

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