ThGaSiRh3

高熵材料 HEA

MP-ID: mp-3250976 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

ThGaSiRh3

MP-ID

mp-3250976

Elements

Sites

Density

10.5691

g/cm³

Volume

200.65

Å³

Cell a

6.6983

Cell b

6.6983

Cell c

6.6983

α Angle

130.14

β Angle

113.52

γ Angle

87.49

Space Group

Imm2

Point Group

mm2

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
18.19	4.8773	6.1	(1,0,-1)
18.33	4.8389	5.8	(1,1,-1)
19.83	4.4764	9.8	(0,0,1)
19.83	4.4764	9.8	(1,-1,0)
27.14	3.2860	7.0	(1,1,-2)
30.26	2.9535	3.2	(2,1,-1)
30.47	2.9334	100.0	(2,-1,0)
30.56	2.9249	58.8	(2,0,0)
31.69	2.8234	5.4	(1,-1,-1)
31.95	2.8011	29.0	(2,1,-2)
35.30	2.5428	21.5	(1,0,-2)
35.30	2.5428	21.5	(2,-1,-1)
36.86	2.4387	90.5	(2,0,-2)
37.16	2.4195	54.5	(2,2,-2)
37.92	2.3730	2.1	(2,-1,1)
37.92	2.3730	2.1	(1,-2,2)
40.15	2.2458	3.0	(1,-1,2)
40.15	2.2458	3.0	(2,-2,1)
40.30	2.2382	22.3	(0,0,2)
40.30	2.2382	22.3	(2,-2,0)
40.51	2.2270	57.2	(1,2,-3)
40.51	2.2270	57.2	(3,0,-1)
42.47	2.1285	16.8	(2,2,-3)
44.39	2.0409	4.5	(2,1,-3)

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Energy Properties

Formation Energy/atom

-1.04257

eV/atom

Energy/atom

-28.72599

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7260

eV/atom

Volume/atom

16.72

Å³

c/a Ratio

1.0000

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

2.9755

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.950%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3577

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.258

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250976

Reference Citation

The crystal structure and related material properties of ThGaSiRh3 were obtained from the Materials Project database (MP-ID: mp-3250976, 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_ThGaSiRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69834130
_cell_length_b   6.69834107
_cell_length_c   6.69834208
_cell_angle_alpha   130.13991664
_cell_angle_beta   113.52107460
_cell_angle_gamma   87.49291937
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThGaSiRh3
_chemical_formula_sum   'Th2 Ga2 Si2 Rh6'
_cell_volume   200.65218938
_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  0.75000000  0.07292228  0.32292228  1.0
  Th  Th1  1  0.25000000  0.94800894  0.69800894  1.0
  Ga  Ga2  1  0.59625232  0.40554245  0.80929013  1.0
  Ga  Ga3  1  0.90374768  0.71303582  0.80929013  1.0
  Si  Si4  1  0.43456144  0.63058659  0.19602514  1.0
  Si  Si5  1  0.06543856  0.26146370  0.19602514  1.0
  Rh  Rh6  1  0.22065578  0.50882047  0.71992340  1.0
  Rh  Rh7  1  0.78889707  0.50882047  0.28816469  1.0
  Rh  Rh8  1  0.46599770  0.47613152  0.44213022  1.0
  Rh  Rh9  1  0.03400230  0.47613152  0.01013483  1.0
  Rh  Rh10  1  0.71110293  0.99926662  0.71992340  1.0
  Rh  Rh11  1  0.27934422  0.99926662  0.28816469  1.0

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