CeSiW2C

高熵材料 HEA

MP-ID: mp-3250402 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CeSiW2C

MP-ID

mp-3250402

Elements

Sites

Density

11.0311

g/cm³

Volume

164.95

Å³

Cell a

5.9920

Cell b

5.9920

Cell c

7.7592

α Angle

90.00

β Angle

90.00

γ Angle

143.69

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
15.56	5.6937	18.9	(1,-1,0)
19.34	4.5904	8.3	(1,-1,1)
22.92	3.8796	10.1	(0,0,2)
25.10	3.5479	3.1	(1,0,0)
27.65	3.2266	33.2	(1,0,1)
27.83	3.2061	62.6	(1,-1,2)
33.53	2.6727	38.0	(2,-2,1)
33.67	2.6618	75.7	(1,-2,0)
33.67	2.6618	75.7	(2,-1,0)
34.25	2.6182	100.0	(1,0,2)
35.66	2.5178	5.9	(1,-2,1)
35.66	2.5178	5.9	(2,-1,1)
38.22	2.3548	55.4	(1,-1,3)
39.25	2.2952	20.9	(2,-2,2)
41.13	2.1949	8.2	(1,-2,2)
41.13	2.1949	8.2	(2,-1,2)
43.29	2.0900	59.9	(1,0,3)
46.72	1.9443	4.2	(2,-3,0)
46.72	1.9443	4.2	(3,-2,0)
46.83	1.9398	5.4	(0,0,4)
47.50	1.9143	10.9	(2,-2,3)
47.93	1.8979	19.1	(3,-3,0)
48.78	1.8669	36.7	(1,1,0)
49.11	1.8550	5.0	(1,-2,3)

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Energy Properties

Formation Energy/atom

-0.38348

eV/atom

Energy/atom

-30.84293

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8429

eV/atom

Volume/atom

16.50

Å³

c/a Ratio

1.2949

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.6426

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.702%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5156

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.153

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyhm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250402

Reference Citation

The crystal structure and related material properties of CeSiW2C were obtained from the Materials Project database (MP-ID: mp-3250402, 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_CeSiW2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99196008
_cell_length_b   5.99196105
_cell_length_c   7.75918443
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.69338206
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSiW2C
_chemical_formula_sum   'Ce2 Si2 W4 C2'
_cell_volume   164.95049485
_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
  Ce  Ce0  1  0.53377645  0.46622355  0.25000000  1.0
  Ce  Ce1  1  0.46622355  0.53377645  0.75000000  1.0
  Si  Si2  1  0.25127029  0.74872971  0.25000000  1.0
  Si  Si3  1  0.74872971  0.25127029  0.75000000  1.0
  W  W4  1  0.82818175  0.17181825  0.06052464  1.0
  W  W5  1  0.17181825  0.82818175  0.93947536  1.0
  W  W6  1  0.17181825  0.82818175  0.56052464  1.0
  W  W7  1  0.82818175  0.17181825  0.43947536  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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