ErGe3AsRh6

High-Entropy Materials HEA

MP-ID: mp-3250460 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

ErGe3AsRh6

MP-ID

mp-3250460

Elements

Sites

Density

10.6027

g/cm³

Volume

168.76

Å³

Cell a

7.1382

Cell b

7.1993

Cell c

3.7812

α Angle

90.00

β Angle

90.00

γ Angle

119.72

Space Group

Amm2

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
27.57	3.2355	2.1	(0,1,1)
27.63	3.2281	2.8	(1,-1,1)
28.55	3.1262	2.5	(0,2,0)
28.80	3.0996	5.2	(2,-2,0)
34.40	2.6071	29.0	(1,-2,1)
34.56	2.5955	13.7	(2,-1,1)
37.32	2.4094	51.1	(0,2,1)
37.52	2.3972	100.0	(2,-2,1)
38.13	2.3603	16.2	(1,-3,0)
38.27	2.3516	17.5	(2,-3,0)
38.51	2.3375	17.1	(3,-2,0)
43.42	2.0841	5.0	(0,3,0)
43.81	2.0664	7.9	(3,-3,0)
45.29	2.0022	14.2	(1,-3,1)
45.42	1.9969	15.1	(2,-3,1)
45.63	1.9882	14.7	(3,-2,1)
48.13	1.8906	36.0	(0,0,2)
49.97	1.8252	7.2	(0,3,1)
50.32	1.8133	13.5	(3,-3,1)
50.73	1.7997	28.3	(2,-4,0)
51.19	1.7846	13.7	(4,-2,0)
57.06	1.6141	1.6	(2,-2,2)
58.60	1.5754	4.2	(1,-4,1)
58.88	1.5685	2.2	(3,-4,1)

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Energy Properties

Formation Energy/atom

-0.78472

eV/atom

Energy/atom

-22.15438

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1544

eV/atom

Volume/atom

15.34

Å³

c/a Ratio

0.5297

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 · 0.545

Element Family

4d-TM

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1210

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3196

J/mol·K

Ω Parameter

13.2057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.787%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2961

smaller = more stable mixing

VEC

7.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.280

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8086

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyjs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250460

Reference Citation

The crystal structure and related material properties of ErGe3AsRh6 were obtained from the Materials Project database (MP-ID: mp-3250460, 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_ErGe3AsRh6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13822310
_cell_length_b   7.19930891
_cell_length_c   3.78122663
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.71971467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErGe3AsRh6
_chemical_formula_sum   'Er1 Ge3 As1 Rh6'
_cell_volume   168.75783527
_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
  Er  Er0  1  0.00286843  0.00573587  0.00000000  1.0
  Ge  Ge1  1  0.80374376  0.19249873  0.50000000  1.0
  Ge  Ge2  1  0.38875496  0.19249873  0.50000000  1.0
  Ge  Ge3  1  0.33331310  0.66662519  0.00000000  1.0
  As  As4  1  0.80787433  0.61574866  0.50000000  1.0
  Rh  Rh5  1  0.19710311  0.80113831  0.50000000  1.0
  Rh  Rh6  1  0.19771337  0.39542674  0.50000000  1.0
  Rh  Rh7  1  0.53381554  0.06763308  0.00000000  1.0
  Rh  Rh8  1  0.93104835  0.46411220  0.00000000  1.0
  Rh  Rh9  1  0.53306385  0.46411220  0.00000000  1.0
  Rh  Rh10  1  0.60403519  0.80113831  0.50000000  1.0

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