ThSiTc2C

高熵材料 HEA

MP-ID: mp-3250335 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ThSiTc2C

MP-ID

mp-3250335

Elements

Sites

Density

9.6414

g/cm³

Volume

161.25

Å³

Cell a

5.8908

Cell b

5.8908

Cell c

7.3017

α Angle

90.00

β Angle

90.00

γ Angle

140.48

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
15.99	5.5439	4.8	(1,-1,0)
20.11	4.4154	6.2	(1,-1,1)
23.73	3.7490	15.8	(1,0,0)
24.38	3.6509	5.7	(0,0,2)
26.73	3.3351	23.1	(1,0,1)
29.29	3.0491	42.3	(1,-1,2)
33.06	2.7094	63.3	(2,-1,0)
34.28	2.6155	100.0	(1,0,2)
34.61	2.5915	46.7	(2,-2,1)
35.33	2.5402	20.4	(1,-2,1)
35.33	2.5402	20.4	(2,-1,1)
40.48	2.2286	27.2	(1,-1,3)
40.88	2.2077	8.3	(2,-2,2)
44.38	2.0414	8.1	(1,0,3)
45.54	1.9918	27.5	(1,1,0)
46.89	1.9376	1.2	(2,-3,0)
46.89	1.9376	1.2	(3,-2,0)
48.62	1.8728	8.7	(3,-2,1)
49.31	1.8480	1.7	(3,-3,0)
49.96	1.8254	7.2	(0,0,4)
50.40	1.8106	18.1	(2,-1,3)
50.98	1.7915	6.7	(3,-3,1)
52.32	1.7485	1.8	(1,1,2)
52.80	1.7339	4.5	(1,-1,4)

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Energy Properties

Formation Energy/atom

-0.60086

eV/atom

Energy/atom

-29.42598

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4260

eV/atom

Volume/atom

16.13

Å³

c/a Ratio

1.2395

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0070

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 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

17.2851

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.799%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3955

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyex

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250335

Reference Citation

The crystal structure and related material properties of ThSiTc2C were obtained from the Materials Project database (MP-ID: mp-3250335, 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_ThSiTc2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89083406
_cell_length_b   5.89083451
_cell_length_c   7.30169532
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.47564249
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSiTc2C
_chemical_formula_sum   'Th2 Si2 Tc4 C2'
_cell_volume   161.25445351
_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  0.54812666  0.45187334  0.25000000  1.0
  Th  Th1  1  0.45187334  0.54812666  0.75000000  1.0
  Si  Si2  1  0.26870892  0.73129108  0.25000000  1.0
  Si  Si3  1  0.73129108  0.26870892  0.75000000  1.0
  Tc  Tc4  1  0.82944696  0.17055304  0.06096425  1.0
  Tc  Tc5  1  0.17055304  0.82944696  0.93903575  1.0
  Tc  Tc6  1  0.17055304  0.82944696  0.56096425  1.0
  Tc  Tc7  1  0.82944696  0.17055304  0.43903575  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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