Sm2Ge5Ir3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-983234 · Space group: Ibam (#72)
Basic Information
Formula
Sm2Ge5Ir3
MP-ID
mp-983234
Elements
3
Sites
20
Density
11.2748
g/cm³
Volume
365.42
ų
Cell a
8.3791
Å
Cell b
8.3772
Å
Cell c
8.3763
Å
α Angle
137.62
°
β Angle
104.97
°
γ Angle
90.19
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
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 |
|---|---|---|---|
| 14.98 | 5.9143 | 3.7 | (1,1,-1) |
| 17.38 | 5.1020 | 12.7 | (1,-1,1) |
| 22.75 | 3.9095 | 1.5 | (2,0,-1) |
| 22.75 | 3.9083 | 1.5 | (0,2,-1) |
| 22.75 | 3.9081 | 1.6 | (1,1,-2) |
| 22.76 | 3.9073 | 1.5 | (1,1,0) |
| 23.02 | 3.8634 | 4.9 | (2,0,0) |
| 23.02 | 3.8630 | 4.9 | (0,2,-2) |
| 24.01 | 3.7065 | 7.2 | (2,-1,0) |
| 24.01 | 3.7060 | 7.1 | (1,-2,1) |
| 24.02 | 3.7044 | 7.1 | (0,1,-2) |
| 24.02 | 3.7041 | 7.1 | (1,0,1) |
| 24.20 | 3.6780 | 32.3 | (2,1,-1) |
| 24.20 | 3.6778 | 32.3 | (1,2,-2) |
| 27.28 | 3.2689 | 11.8 | (2,-1,1) |
| 27.28 | 3.2688 | 11.8 | (1,-2,2) |
| 29.50 | 3.0275 | 35.1 | (1,-1,-1) |
| 30.22 | 2.9572 | 27.3 | (2,2,-2) |
| 31.74 | 2.8195 | 13.6 | (2,-1,-1) |
| 31.74 | 2.8191 | 13.7 | (1,-2,0) |
| 31.75 | 2.8186 | 13.5 | (1,0,-2) |
| 31.75 | 2.8183 | 13.6 | (0,1,1) |
| 33.24 | 2.6953 | 4.9 | (2,0,-2) |
| 33.25 | 2.6947 | 4.9 | (0,2,0) |
Energy Properties
Formation Energy/atom
-0.74655
eV/atom
Energy/atom
-6.65331
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.4195
eV/atom
Volume/atom
18.27
ų
c/a Ratio
0.9997
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5605
J/mol·K
Ω Parameter
18.9238
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.288%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3737
smaller = more stable mixing
VEC
5.900
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.767
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9372
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.480
Family
Ge-rich Multi-Component
Matrix Element
Ge · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983234
Reference Citation
The crystal structure and related material properties of Sm2Ge5Ir3 were obtained from the Materials Project database (MP-ID: mp-983234, 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_Sm2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37914099
_cell_length_b 8.37723539
_cell_length_c 8.37625432
_cell_angle_alpha 137.62487966
_cell_angle_beta 104.96630398
_cell_angle_gamma 90.19221000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ge5Ir3
_chemical_formula_sum 'Sm4 Ge10 Ir6'
_cell_volume 365.42105481
_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
Sm Sm0 1 0.85979223 0.63279747 0.22727943 1.0
Sm Sm1 1 0.14020745 0.36720326 0.77272116 1.0
Sm Sm2 1 0.59447670 0.86745806 0.72722835 1.0
Sm Sm3 1 0.40552383 0.13254318 0.27277291 1.0
Ge Ge4 1 0.49985911 0.74986498 0.24985767 1.0
Ge Ge5 1 0.50014170 0.25013595 0.75014352 1.0
Ge Ge6 1 0.22477783 0.97457080 0.74991858 1.0
Ge Ge7 1 0.77527370 0.52525604 0.75032061 1.0
Ge Ge8 1 0.77522160 0.02542981 0.25008093 1.0
Ge Ge9 1 0.22472586 0.47474431 0.24968006 1.0
Ge Ge10 1 0.05987300 0.89997604 0.15961271 1.0
Ge Ge11 1 0.94012688 0.10002320 0.84038659 1.0
Ge Ge12 1 0.25971125 0.59997560 0.65987362 1.0
Ge Ge13 1 0.74028846 0.40002448 0.34012627 1.0
Ir Ir14 1 0.53066819 0.64148424 0.88921600 1.0
Ir Ir15 1 0.46933135 0.35851619 0.11078423 1.0
Ir Ir16 1 0.00002317 0.74994116 0.74992923 1.0
Ir Ir17 1 0.99997723 0.25005667 0.25006948 1.0
Ir Ir18 1 0.24769097 0.85874749 0.38928707 1.0
Ir Ir19 1 0.75230950 0.14125308 0.61071259 1.0
