ThSiMo2C

高熵材料 HEA

MP-ID: mp-3250796 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ThSiMo2C

MP-ID

mp-3250796

Elements

Sites

Density

9.1447

g/cm³

Volume

168.52

Å³

Cell a

6.0319

Cell b

6.0319

Cell c

7.8226

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
15.46	5.7317	8.7	(1,-1,0)
19.20	4.6234	3.0	(1,-1,1)
22.73	3.9113	6.2	(0,0,2)
24.93	3.5714	15.3	(1,0,0)
27.45	3.2488	13.3	(1,0,1)
27.61	3.2307	55.5	(1,-1,2)
31.21	2.8658	3.5	(2,-2,0)
33.30	2.6909	35.7	(2,-2,1)
33.44	2.6795	73.2	(2,-1,0)
33.99	2.6374	100.0	(1,0,2)
35.41	2.5349	13.4	(1,-2,1)
35.41	2.5349	13.4	(2,-1,1)
37.91	2.3735	24.1	(1,-1,3)
38.96	2.3117	17.2	(2,-2,2)
42.95	2.1060	4.8	(0,1,3)
42.95	2.1060	4.8	(1,0,3)
46.43	1.9557	9.6	(0,0,4)
47.60	1.9106	5.1	(3,-3,0)
47.91	1.8987	6.7	(3,-2,1)
48.44	1.8792	21.5	(1,1,0)
48.73	1.8687	14.2	(2,-1,3)
49.08	1.8560	8.1	(3,-3,1)
49.23	1.8509	5.7	(1,-1,4)
51.15	1.7857	1.1	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.50796

eV/atom

Energy/atom

-29.37600

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.3760

eV/atom

Volume/atom

16.85

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

Mo · 0.400

Element Family

4d-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

0.9106

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.754%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4130

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcywq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250796

Reference Citation

The crystal structure and related material properties of ThSiMo2C were obtained from the Materials Project database (MP-ID: mp-3250796, 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_ThSiMo2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03185730
_cell_length_b   6.03185786
_cell_length_c   7.82260079
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.69439236
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSiMo2C
_chemical_formula_sum   'Th2 Si2 Mo4 C2'
_cell_volume   168.51654937
_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  0.53640309  0.46359691  0.25000000  1.0
  Th  Th1  1  0.46359691  0.53640309  0.75000000  1.0
  Si  Si2  1  0.25677989  0.74322011  0.25000000  1.0
  Si  Si3  1  0.74322011  0.25677989  0.75000000  1.0
  Mo  Mo4  1  0.82823269  0.17176731  0.05754625  1.0
  Mo  Mo5  1  0.17176731  0.82823269  0.94245375  1.0
  Mo  Mo6  1  0.17176731  0.82823269  0.55754625  1.0
  Mo  Mo7  1  0.82823269  0.17176731  0.44245375  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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