Basic Information
Formula
Ge3Rh2Se3
MP-ID
mp-976627
Elements
3
Sites
32
Density
7.1355
g/cm³
Volume
614.94
ų
Cell a
7.0809
Å
Cell b
10.0139
Å
Cell c
10.0139
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.20 | 8.6723 | 12.8 | (0,1,-1,-1) |
| 16.16 | 5.4849 | 19.1 | (1,1,-2,-1) |
| 17.71 | 5.0070 | 3.9 | (0,1,-1,-2) |
| 20.48 | 4.3362 | 87.0 | (0,2,-2,-2) |
| 21.74 | 4.0882 | 18.1 | (1,1,-2,-2) |
| 25.15 | 3.5405 | 19.7 | (2,0,-2,0) |
| 27.21 | 3.2778 | 87.4 | (0,2,-2,-3) |
| 30.04 | 2.9746 | 28.1 | (1,2,-3,-3) |
| 30.04 | 2.9746 | 8.2 | (1,1,-2,2) |
| 30.93 | 2.8908 | 12.3 | (2,1,-3,-2) |
| 32.65 | 2.7424 | 46.7 | (2,2,-4,-2) |
| 33.48 | 2.6763 | 93.1 | (1,3,-4,-3) |
| 35.87 | 2.5035 | 77.9 | (0,2,-2,-4) |
| 37.39 | 2.4053 | 50.9 | (0,3,-3,-4) |
| 39.57 | 2.2775 | 100.0 | (1,3,-4,-4) |
| 40.28 | 2.2392 | 7.7 | (2,3,-5,-3) |
| 41.66 | 2.1681 | 7.2 | (0,4,-4,-4) |
| 42.33 | 2.1350 | 11.3 | (3,1,-4,-2) |
| 43.66 | 2.0731 | 2.0 | (3,2,-5,-2) |
| 44.31 | 2.0441 | 71.1 | (2,2,-4,-4) |
| 45.60 | 1.9896 | 18.6 | (0,3,-3,-5) |
| 47.47 | 1.9154 | 25.0 | (1,3,-4,-5) |
| 48.08 | 1.8925 | 2.7 | (0,4,-4,-5) |
| 49.28 | 1.8490 | 58.5 | (2,4,-6,-4) |
Energy Properties
Formation Energy/atom
0.59258
eV/atom
Energy/atom
-4.29310
eV/atom
Energy above Hull
1.2724
eV/atom
Uncorrected Energy
-4.1161
eV/atom
Volume/atom
19.22
ų
c/a Ratio
1.4142
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0195
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.375
Element Family
PostTransition-Noble
Solute Fraction
0.625
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0822
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9974
J/mol·K
Ω Parameter
13.3728
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.032%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2338
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.807
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9851
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976627
Reference Citation
The crystal structure and related material properties of Ge3Rh2Se3 were obtained from the Materials Project database (MP-ID: mp-976627, 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_Ge3Rh2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08092300
_cell_length_b 10.01393700
_cell_length_c 10.01393739
_cell_angle_alpha 120.00000200
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3Rh2Se3
_chemical_formula_sum 'Ge12 Rh8 Se12'
_cell_volume 614.93642886
_cell_formula_units_Z 4
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
Ge Ge0 1 0.16411200 0.50223900 0.34878700 1.0
Ge Ge1 1 0.50223900 0.34878700 0.16411200 1.0
Ge Ge2 1 0.34878700 0.16411200 0.50223900 1.0
Ge Ge3 1 0.83588800 0.49776100 0.65121300 1.0
Ge Ge4 1 0.49776100 0.65121300 0.83588800 1.0
Ge Ge5 1 0.65121300 0.83588800 0.49776100 1.0
Ge Ge6 1 0.66362400 0.00257600 0.15181500 1.0
Ge Ge7 1 0.00257600 0.15181500 0.66362400 1.0
Ge Ge8 1 0.15181500 0.66362400 0.00257600 1.0
Ge Ge9 1 0.33637600 0.99742400 0.84818500 1.0
Ge Ge10 1 0.99742400 0.84818500 0.33637600 1.0
Ge Ge11 1 0.84818500 0.33637600 0.99742400 1.0
Rh Rh12 1 0.74769700 0.74769700 0.74769700 1.0
Rh Rh13 1 0.25230300 0.25230300 0.25230300 1.0
Rh Rh14 1 0.24607100 0.75079500 0.25251500 1.0
Rh Rh15 1 0.75079500 0.25251500 0.24607100 1.0
Rh Rh16 1 0.25251500 0.24607100 0.75079500 1.0
Rh Rh17 1 0.75392900 0.24920500 0.74748500 1.0
Rh Rh18 1 0.24920500 0.74748500 0.75392900 1.0
Rh Rh19 1 0.74748500 0.75392900 0.24920500 1.0
Se Se20 1 0.14785500 0.49868700 0.64400000 1.0
Se Se21 1 0.49868700 0.64400000 0.14785500 1.0
Se Se22 1 0.64400000 0.14785500 0.49868700 1.0
Se Se23 1 0.85214500 0.50131300 0.35600000 1.0
Se Se24 1 0.50131300 0.35600000 0.85214500 1.0
Se Se25 1 0.35600000 0.85214500 0.50131300 1.0
Se Se26 1 0.64755400 0.99643100 0.85668600 1.0
Se Se27 1 0.99643100 0.85668600 0.64755400 1.0
Se Se28 1 0.85668600 0.64755400 0.99643100 1.0
Se Se29 1 0.35244600 0.00356900 0.14331400 1.0
Se Se30 1 0.00356900 0.14331400 0.35244600 1.0
Se Se31 1 0.14331400 0.35244600 0.00356900 1.0
