ErGaSiRh3

High-Entropy Materials HEA

MP-ID: mp-3247825 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

ErGaSiRh3

MP-ID

mp-3247825

Elements

Sites

Density

9.8899

g/cm³

Volume

192.68

Å³

Cell a

6.6109

Cell b

6.6109

Cell c

6.6109

α Angle

130.24

β Angle

113.51

γ Angle

87.43

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
20.12	4.4132	11.8	(0,0,1)
27.51	3.2420	2.1	(1,1,-2)
30.66	2.9163	4.5	(1,2,-2)
30.90	2.8941	38.6	(0,1,-2)
30.90	2.8941	38.6	(2,-1,0)
30.97	2.8876	24.8	(0,2,-2)
30.97	2.8876	24.8	(2,0,0)
32.18	2.7815	4.8	(1,-1,-1)
32.39	2.7644	9.9	(2,1,-2)
32.39	2.7644	9.9	(1,2,-1)
35.83	2.5060	6.6	(1,0,-2)
35.83	2.5060	19.8	(0,1,1)
37.41	2.4039	100.0	(2,0,-2)
37.65	2.3891	52.1	(2,2,-2)
38.43	2.3425	6.2	(1,-2,2)
40.71	2.2162	5.3	(1,-1,2)
40.71	2.2162	5.3	(2,-2,1)
40.90	2.2066	23.6	(0,0,2)
40.90	2.2066	23.6	(2,-2,0)
41.07	2.1980	26.4	(1,2,-3)
41.07	2.1980	79.2	(2,1,0)
43.05	2.1010	15.1	(2,2,-3)
45.04	2.0128	4.8	(2,1,-3)
45.04	2.0128	1.6	(0,3,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.00666

eV/atom

Energy/atom

-22.09844

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0984

eV/atom

Volume/atom

16.06

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

0.167

High-Entropy Alloy Features

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

2.8894

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.767%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3767

smaller = more stable mixing

VEC

7.667

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)

aaahcumj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247825

Reference Citation

The crystal structure and related material properties of ErGaSiRh3 were obtained from the Materials Project database (MP-ID: mp-3247825, 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_ErGaSiRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61088712
_cell_length_b   6.61088697
_cell_length_c   6.61088825
_cell_angle_alpha   130.23587052
_cell_angle_beta   113.50883322
_cell_angle_gamma   87.43078346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErGaSiRh3
_chemical_formula_sum   'Er2 Ga2 Si2 Rh6'
_cell_volume   192.67891266
_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
  Er  Er0  1  0.75000000  0.06824193  0.31824193  1.0
  Er  Er1  1  0.25000000  0.96152976  0.71152976  1.0
  Ga  Ga2  1  0.60086231  0.40283484  0.80197253  1.0
  Ga  Ga3  1  0.89913769  0.70110922  0.80197253  1.0
  Si  Si4  1  0.43777107  0.63256529  0.19479522  1.0
  Si  Si5  1  0.06222893  0.25702415  0.19479522  1.0
  Rh  Rh6  1  0.22104433  0.50499477  0.71947212  1.0
  Rh  Rh7  1  0.78552264  0.50499477  0.28395044  1.0
  Rh  Rh8  1  0.46090966  0.48492385  0.44583350  1.0
  Rh  Rh9  1  0.03909034  0.48492385  0.02401519  1.0
  Rh  Rh10  1  0.71447736  0.99842779  0.71947212  1.0
  Rh  Rh11  1  0.27895567  0.99842779  0.28395044  1.0

Get direct link