U2W2C3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025264 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

U2W2C3

MP-ID

mp-1025264

Elements

Sites

Density

14.4989

g/cm³

Volume

100.76

Å³

Cell a

5.9813

Cell b

5.9813

Cell c

5.6216

α Angle

75.44

β Angle

75.44

γ Angle

31.27

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
16.33	5.4266	1.3	(0,0,1)
25.76	3.4583	13.8	(1,1,-1)
28.84	3.0961	5.5	(1,0,0)
32.11	2.7872	14.7	(2,2,1)
32.20	2.7801	40.9	(2,2,0)
32.23	2.7775	1.8	(1,0,1)
32.73	2.7363	53.8	(1,1,2)
33.01	2.7133	5.3	(0,0,2)
34.38	2.6088	100.0	(1,0,-1)
36.96	2.4324	3.5	(2,1,0)
37.85	2.3768	79.0	(2,1,1)
39.91	2.2589	3.5	(2,2,2)
40.12	2.2476	6.9	(2,2,-1)
40.63	2.2206	25.5	(1,1,-2)
42.68	2.1183	1.9	(1,0,2)
43.29	2.0900	1.1	(2,1,-1)
45.62	1.9884	2.6	(2,1,2)
46.06	1.9708	5.2	(1,0,-2)
47.52	1.9134	1.6	(3,3,1)
48.98	1.8599	1.5	(3,2,1)
49.81	1.8306	15.6	(3,2,0)
50.45	1.8089	1.4	(0,0,3)
51.98	1.7593	11.1	(3,3,2)
54.84	1.6742	6.5	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.20366

eV/atom

Energy/atom

-41.98385

eV/atom

Energy above Hull

0.1118

eV/atom

Uncorrected Energy

-41.9839

eV/atom

Volume/atom

14.39

Å³

c/a Ratio

0.9399

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4566

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.034310

μB/Å³

Elastic Properties

K_VRH

181.898

GPa

G_VRH

94.657

GPa

Young's Modulus E

241.994

GPa

Poisson Ratio ν

0.278

Pugh Ratio K/G

1.922

Vickers Hardness Est.

10.341

GPa

Ductility

Brittle

Anisotropy

1.208

Lame λ

118.793

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.9295

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.114%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5004

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.878

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

ROM Blended-Feature Radar

Rating & Classification

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2080

Homogeneous Poisson ν

0.2780

Debye Temperature

451.5

Sound Velocity

2,846.3

m/s

Homogeneity

0.2780

Related Tasks

Related computation task IDs (5)

aaadmola aaadsbri aaaeujtc aaafxgwv aaagjdgs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025264

Reference Citation

The crystal structure and related material properties of U2W2C3 were obtained from the Materials Project database (MP-ID: mp-1025264, 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_U2W2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98128883
_cell_length_b   5.98128883
_cell_length_c   5.62162976
_cell_angle_alpha   75.43566822
_cell_angle_beta   75.43566822
_cell_angle_gamma   31.26510012
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2W2C3
_chemical_formula_sum   'U2 W2 C3'
_cell_volume   100.75865487
_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
  U  U0  1  0.39486111  0.39486111  0.33199924  1.0
  U  U1  1  0.60513889  0.60513889  0.66800076  1.0
  W  W2  1  0.15437305  0.15437305  0.12315112  1.0
  W  W3  1  0.84562695  0.84562695  0.87684888  1.0
  C  C4  1  0.74226891  0.74226891  0.25898498  1.0
  C  C5  1  0.25773109  0.25773109  0.74101502  1.0
  C  C6  1  0.00000000  0.00000000  -0.00000000  1.0

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