CaTh(Si2Rh3)2

高熵材料 HEA

MP-ID: mp-3251048 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaTh(Si2Rh3)2

MP-ID

mp-3251048

Elements

Sites

Density

8.6414

g/cm³

Volume

192.53

Å³

Cell a

6.6247

Cell b

6.6247

Cell c

6.6247

α Angle

130.24

β Angle

114.69

γ Angle

86.35

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
15.42	5.7470	36.1	(1,0,0)
15.42	5.7470	36.1	(0,1,-1)
18.37	4.8284	2.5	(0,1,0)
18.37	4.8284	2.5	(1,0,-1)
20.20	4.3959	44.0	(1,-1,0)
24.91	3.5745	15.5	(1,-1,1)
27.43	3.2514	21.1	(1,1,0)
27.43	3.2514	7.0	(1,1,-2)
30.44	2.9366	16.0	(2,1,-1)
31.12	2.8735	27.4	(2,0,0)
31.12	2.8735	27.4	(0,2,-2)
31.13	2.8729	100.0	(2,-1,0)
31.13	2.8729	33.3	(0,1,-2)
32.10	2.7888	4.5	(1,2,-1)
32.10	2.7888	4.5	(2,1,-2)
32.12	2.7871	4.0	(1,-1,-1)
35.81	2.5078	29.8	(1,0,-2)
37.22	2.4156	87.8	(2,2,-2)
37.24	2.4142	79.2	(0,2,0)
37.24	2.4142	79.2	(2,0,-2)
38.93	2.3137	3.2	(2,-1,1)
41.05	2.1988	59.3	(2,1,0)
41.05	2.1988	29.6	(0,3,-2)
41.05	2.1988	29.6	(1,2,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.07859

eV/atom

Energy/atom

-22.78075

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7808

eV/atom

Volume/atom

16.04

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

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

1.2131

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.702%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4068

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.061

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczgi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251048

Reference Citation

The crystal structure and related material properties of CaTh(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3251048, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CaTh(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62465930
_cell_length_b   6.62465884
_cell_length_c   6.62465745
_cell_angle_alpha   130.24019509
_cell_angle_beta   114.69127854
_cell_angle_gamma   86.34651019
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTh(Si2Rh3)2
_chemical_formula_sum   'Ca1 Th1 Si4 Rh6'
_cell_volume   192.52537309
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.75000000  0.03866353  0.28866353  1.0
  Th  Th1  1  0.25000000  0.95525996  0.70525996  1.0
  Si  Si2  1  0.58798155  0.38892830  0.80094575  1.0
  Si  Si3  1  0.43108932  0.62442319  0.19333387  1.0
  Si  Si4  1  0.06891068  0.26224455  0.19333387  1.0
  Si  Si5  1  0.91201845  0.71296420  0.80094575  1.0
  Rh  Rh6  1  0.21574281  0.50353314  0.71779149  1.0
  Rh  Rh7  1  0.71425835  0.00204868  0.71779149  1.0
  Rh  Rh8  1  0.78574165  0.50353314  0.28779033  1.0
  Rh  Rh9  1  0.28425719  0.00204868  0.28779033  1.0
  Rh  Rh10  1  0.48661484  0.50317681  0.48979065  1.0
  Rh  Rh11  1  0.01338516  0.50317681  0.01656197  1.0

Get direct link