CaHo(Si2Rh3)2

High-Entropy Materials HEA

MP-ID: mp-3249091 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaHo(Si2Rh3)2

MP-ID

mp-3249091

Elements

Sites

Density

8.2132

g/cm³

Volume

188.99

Å³

Cell a

6.5845

Cell b

6.5845

Cell c

6.5845

α Angle

130.17

β Angle

114.88

γ Angle

86.23

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
15.53	5.7045	41.3	(1,0,0)
18.46	4.8065	4.3	(1,1,-1)
18.46	4.8052	5.2	(1,0,-1)
18.46	4.8052	5.2	(0,1,0)
20.33	4.3687	23.7	(0,0,1)
25.13	3.5436	25.3	(1,-1,1)
27.59	3.2329	2.7	(1,1,-2)
27.59	3.2329	8.1	(2,0,-1)
30.62	2.9198	8.4	(2,1,-1)
31.36	2.8522	20.3	(2,0,0)
31.36	2.8522	20.3	(0,2,-2)
31.37	2.8520	100.0	(1,0,1)
32.26	2.7748	1.6	(2,1,-2)
32.26	2.7748	1.6	(1,2,-1)
32.27	2.7741	2.2	(1,-1,-1)
36.00	2.4947	13.5	(1,0,-2)
36.00	2.4947	4.5	(1,-2,0)
37.42	2.4033	78.4	(2,2,-2)
37.43	2.4026	72.3	(2,0,-2)
37.43	2.4026	72.3	(0,2,0)
41.33	2.1847	73.8	(2,1,0)
41.33	2.1847	24.6	(0,3,-2)
41.33	2.1843	18.4	(0,0,2)
41.33	2.1843	18.4	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.06474

eV/atom

Energy/atom

-19.38408

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3841

eV/atom

Volume/atom

15.75

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

1.1933

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4167

smaller = more stable mixing

VEC

6.917

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)

aaahcwjb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249091

Reference Citation

The crystal structure and related material properties of CaHo(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3249091, 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_CaHo(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58445483
_cell_length_b   6.58445406
_cell_length_c   6.58445489
_cell_angle_alpha   130.16627642
_cell_angle_beta   114.88109277
_cell_angle_gamma   86.23039675
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHo(Si2Rh3)2
_chemical_formula_sum   'Ca1 Ho1 Si4 Rh6'
_cell_volume   188.99414166
_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  0.03731943  0.28731943  1.0
  Ho  Ho1  1  0.25000000  0.95713769  0.70713769  1.0
  Si  Si2  1  0.58843432  0.38762034  0.79918502  1.0
  Si  Si3  1  0.91156568  0.71074970  0.79918502  1.0
  Si  Si4  1  0.43093179  0.62209784  0.19116505  1.0
  Si  Si5  1  0.06906821  0.26023327  0.19116505  1.0
  Rh  Rh6  1  0.21781891  0.50864210  0.71982520  1.0
  Rh  Rh7  1  0.78881690  0.50864210  0.29082319  1.0
  Rh  Rh8  1  0.48116101  0.50177348  0.48293448  1.0
  Rh  Rh9  1  0.01883899  0.50177348  0.02061447  1.0
  Rh  Rh10  1  0.71118310  0.00200529  0.71982520  1.0
  Rh  Rh11  1  0.28218109  0.00200529  0.29082319  1.0

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