ErSc6Sn23Rh6
High-Entropy Materials HEAMP-ID: mp-3295000 · Space group: P-3m1 (#164)
Basic Information
Formula
ErSc6Sn23Rh6
MP-ID
mp-3295000
Elements
4
Sites
36
Density
7.8896
g/cm³
Volume
796.58
ų
Cell a
9.6992
Å
Cell b
9.6992
Å
Cell c
9.7775
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 9.04 | 9.7775 | 9.0 | (0,0,0,1) |
| 10.53 | 8.3998 | 9.8 | (1,0,-1,0) |
| 13.90 | 6.3714 | 9.6 | (1,0,-1,1) |
| 21.03 | 4.2252 | 2.6 | (1,0,-1,2) |
| 21.15 | 4.1999 | 8.3 | (2,0,-2,0) |
| 23.05 | 3.8589 | 2.8 | (2,0,-2,1) |
| 28.01 | 3.1857 | 23.5 | (2,0,-2,2) |
| 28.11 | 3.1748 | 3.8 | (3,-1,-2,0) |
| 29.40 | 3.0385 | 8.0 | (1,0,-1,3) |
| 29.58 | 3.0196 | 12.7 | (3,-1,-2,1) |
| 31.96 | 2.7999 | 3.8 | (3,0,-3,0) |
| 33.12 | 2.7051 | 19.1 | (2,-1,-1,3) |
| 33.29 | 2.6917 | 100.0 | (3,0,-3,1) |
| 33.66 | 2.6626 | 61.3 | (3,-1,-2,2) |
| 34.84 | 2.5748 | 31.3 | (2,0,-2,3) |
| 36.77 | 2.4444 | 14.4 | (0,0,0,4) |
| 37.00 | 2.4297 | 26.5 | (3,0,-3,2) |
| 37.00 | 2.4297 | 13.2 | (0,3,-3,2) |
| 37.08 | 2.4248 | 27.9 | (4,-2,-2,0) |
| 38.35 | 2.3470 | 22.3 | (1,0,-1,4) |
| 38.65 | 2.3297 | 3.1 | (4,-1,-3,0) |
| 39.63 | 2.2742 | 5.7 | (3,-1,-2,3) |
| 39.78 | 2.2662 | 6.3 | (4,-1,-3,1) |
| 41.36 | 2.1828 | 5.6 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.52304
eV/atom
Energy/atom
-23.19793
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.1979
eV/atom
Volume/atom
22.13
ų
c/a Ratio
1.0081
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Sn · 0.639
Element Family
PostTransition-Noble
Solute Fraction
0.361
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9830
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1729
J/mol·K
Ω Parameter
0.6043
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.091%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2950
smaller = more stable mixing
VEC
4.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.173
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7091
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295000
Reference Citation
The crystal structure and related material properties of ErSc6Sn23Rh6 were obtained from the Materials Project database (MP-ID: mp-3295000, 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_ErSc6Sn23Rh6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69920671
_cell_length_b 9.69920607
_cell_length_c 9.77751491
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000219
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSc6Sn23Rh6
_chemical_formula_sum 'Er1 Sc6 Sn23 Rh6'
_cell_volume 796.58387435
_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 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.48331856 0.51668144 0.31078519 1.0
Sc Sc2 1 0.51668144 0.48331856 0.68921481 1.0
Sc Sc3 1 0.48331856 0.96664012 0.31078519 1.0
Sc Sc4 1 0.51668144 0.03335988 0.68921481 1.0
Sc Sc5 1 0.03335988 0.51668144 0.31078519 1.0
Sc Sc6 1 0.96664012 0.48331856 0.68921481 1.0
Sn Sn7 1 0.12181474 0.87818526 0.28382492 1.0
Sn Sn8 1 0.87818526 0.12181474 0.71617508 1.0
Sn Sn9 1 0.12181474 0.24362847 0.28382492 1.0
Sn Sn10 1 0.87818526 0.75637153 0.71617508 1.0
Sn Sn11 1 0.75637153 0.87818526 0.28382492 1.0
Sn Sn12 1 0.24362847 0.12181474 0.71617508 1.0
Sn Sn13 1 0.77580100 0.22419900 0.46040142 1.0
Sn Sn14 1 0.22419900 0.77580100 0.53959858 1.0
Sn Sn15 1 0.77580100 0.55160201 0.46040142 1.0
Sn Sn16 1 0.22419900 0.44839799 0.53959858 1.0
Sn Sn17 1 0.44839799 0.22419900 0.46040142 1.0
Sn Sn18 1 0.55160201 0.77580100 0.53959858 1.0
Sn Sn19 1 0.35287286 0.00000000 0.00000000 1.0
Sn Sn20 1 0.64712714 0.00000000 0.00000000 1.0
Sn Sn21 1 0.00000000 0.35287286 0.00000000 1.0
Sn Sn22 1 1.00000000 0.64712714 0.00000000 1.0
Sn Sn23 1 0.64712714 0.64712714 0.00000000 1.0
Sn Sn24 1 0.35287286 0.35287286 0.00000000 1.0
Sn Sn25 1 0.33333300 0.66666700 0.13633995 1.0
Sn Sn26 1 0.66666700 0.33333300 0.86366005 1.0
Sn Sn27 1 0.33333300 0.66666700 0.83026933 1.0
Sn Sn28 1 0.66666700 0.33333300 0.16973067 1.0
Sn Sn29 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh30 1 0.82984417 0.17015583 0.20119874 1.0
Rh Rh31 1 0.17015583 0.82984417 0.79880126 1.0
Rh Rh32 1 0.82984417 0.65969134 0.20119874 1.0
Rh Rh33 1 0.17015583 0.34030866 0.79880126 1.0
Rh Rh34 1 0.34030866 0.17015583 0.20119874 1.0
Rh Rh35 1 0.65969134 0.82984417 0.79880126 1.0
