CaSm(Si2Rh3)2

High-Entropy Materials HEA

MP-ID: mp-3248941 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaSm(Si2Rh3)2

MP-ID

mp-3248941

Elements

Sites

Density

7.9904

g/cm³

Volume

191.24

Å³

Cell a

6.6118

Cell b

6.6118

Cell c

6.6118

α Angle

130.13

β Angle

115.05

γ Angle

86.10

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
15.49	5.7217	39.7	(1,0,0)
18.36	4.8315	7.7	(1,1,-1)
18.37	4.8287	7.3	(1,0,-1)
18.37	4.8287	7.3	(0,1,0)
20.25	4.3847	12.8	(0,0,1)
20.25	4.3847	12.8	(1,-1,0)
25.08	3.5502	37.4	(1,-1,1)
27.47	3.2469	10.2	(1,1,-2)
27.47	3.2469	3.4	(0,2,-1)
30.47	2.9333	8.8	(2,1,-1)
31.27	2.8609	48.6	(2,0,0)
31.27	2.8603	93.2	(2,-1,0)
31.27	2.8603	31.1	(1,-2,1)
32.09	2.7889	1.8	(2,1,-2)
32.09	2.7889	1.8	(1,2,-1)
32.11	2.7873	1.4	(1,-1,-1)
35.84	2.5058	4.6	(1,0,-2)
35.84	2.5058	13.8	(2,-1,-1)
37.22	2.4158	100.0	(2,2,-2)
37.24	2.4143	93.5	(2,0,-2)
37.24	2.4143	93.5	(0,2,0)
41.16	2.1931	92.4	(3,0,-1)
41.16	2.1931	30.8	(0,3,-2)
41.18	2.1923	47.4	(0,0,2)

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Energy Properties

Formation Energy/atom

-1.06285

eV/atom

Energy/atom

-19.11982

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1198

eV/atom

Volume/atom

15.94

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

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

1.1732

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.198%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4256

smaller = more stable mixing

VEC

6.500

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)

aaahcwdh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248941

Reference Citation

The crystal structure and related material properties of CaSm(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3248941, 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_CaSm(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61181660
_cell_length_b   6.61181508
_cell_length_c   6.61181650
_cell_angle_alpha   130.13361345
_cell_angle_beta   115.04884612
_cell_angle_gamma   86.10300301
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSm(Si2Rh3)2
_chemical_formula_sum   'Ca1 Sm1 Si4 Rh6'
_cell_volume   191.23696501
_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  0.03581029  0.28581029  1.0
  Sm  Sm1  1  0.25000000  0.96366351  0.71366351  1.0
  Si  Si2  1  0.58647368  0.38551747  0.79904380  1.0
  Si  Si3  1  0.91352632  0.71256812  0.79904380  1.0
  Si  Si4  1  0.42971828  0.62411403  0.19439575  1.0
  Si  Si5  1  0.07028172  0.26467748  0.19439575  1.0
  Rh  Rh6  1  0.21646132  0.50298383  0.71768488  1.0
  Rh  Rh7  1  0.78529895  0.50298383  0.28652251  1.0
  Rh  Rh8  1  0.48605198  0.50261666  0.48866964  1.0
  Rh  Rh9  1  0.01394802  0.50261666  0.01656568  1.0
  Rh  Rh10  1  0.71470105  0.00122356  0.71768488  1.0
  Rh  Rh11  1  0.28353868  0.00122356  0.28652251  1.0

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