ThSiW2C

高熵材料 HEA

MP-ID: mp-3251087 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ThSiW2C

MP-ID

mp-3251087

Elements

Sites

Density

12.5716

g/cm³

Volume

169.02

Å³

Cell a

5.9985

Cell b

5.9985

Cell c

7.7797

α Angle

90.00

β Angle

90.00

γ Angle

142.86

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
15.58	5.6861	1.0	(1,-1,0)
24.58	3.6220	1.2	(1,0,0)
27.16	3.2835	12.1	(0,1,1)
27.16	3.2835	12.1	(1,0,1)
27.79	3.2105	57.9	(1,-1,2)
33.29	2.6911	100.0	(2,-1,0)
33.56	2.6703	34.4	(2,-2,1)
33.82	2.6508	88.9	(1,0,2)
35.29	2.5432	15.1	(2,-1,1)
38.14	2.3594	34.4	(1,-1,3)
39.25	2.2953	14.1	(2,-2,2)
40.77	2.2131	3.1	(2,-1,2)
42.89	2.1085	26.6	(1,0,3)
46.46	1.9544	1.9	(2,-3,0)
46.46	1.9544	1.9	(3,-2,0)
46.70	1.9449	6.2	(0,0,4)
47.45	1.9159	2.2	(2,-2,3)
47.60	1.9105	27.2	(1,1,0)
48.00	1.8954	9.4	(3,-3,0)
48.77	1.8673	12.1	(2,-1,3)
49.50	1.8415	4.0	(3,-3,1)
49.53	1.8402	3.4	(1,-1,4)
52.39	1.7464	17.3	(3,-2,2)
53.48	1.7135	7.8	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.42609

eV/atom

Energy/atom

-39.41246

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.4125

eV/atom

Volume/atom

16.90

Å³

c/a Ratio

1.2969

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.0827

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.754%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4511

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.720

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczhv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251087

Reference Citation

The crystal structure and related material properties of ThSiW2C were obtained from the Materials Project database (MP-ID: mp-3251087, 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_ThSiW2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99847000
_cell_length_b   5.99847044
_cell_length_c   7.77965017
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   142.85662120
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSiW2C
_chemical_formula_sum   'Th2 Si2 W4 C2'
_cell_volume   169.02174582
_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
  Th  Th0  1  0.53677049  0.46322951  0.25000000  1.0
  Th  Th1  1  0.46322951  0.53677049  0.75000000  1.0
  Si  Si2  1  0.25541197  0.74458803  0.25000000  1.0
  Si  Si3  1  0.74458803  0.25541197  0.75000000  1.0
  W  W4  1  0.82606888  0.17393112  0.05931992  1.0
  W  W5  1  0.17393112  0.82606888  0.94068008  1.0
  W  W6  1  0.17393112  0.82606888  0.55931992  1.0
  W  W7  1  0.82606888  0.17393112  0.44068008  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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