ErTm6Sn23Os6
High-Entropy Materials HEAMP-ID: mp-3292884 · Space group: P-3m1 (#164)
Basic Information
Formula
ErTm6Sn23Os6
MP-ID
mp-3292884
Elements
4
Sites
36
Density
10.1360
g/cm³
Volume
827.74
ų
Cell a
9.7898
Å
Cell b
9.7898
Å
Cell c
9.9728
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 |
|---|---|---|---|
| 8.87 | 9.9728 | 5.3 | (0,0,0,1) |
| 13.71 | 6.4595 | 23.2 | (1,0,-1,1) |
| 17.79 | 4.9864 | 24.4 | (0,0,0,2) |
| 18.12 | 4.8949 | 8.0 | (2,-1,-1,0) |
| 22.79 | 3.9013 | 31.8 | (2,0,-2,1) |
| 25.50 | 3.4931 | 11.4 | (2,-1,-1,2) |
| 27.62 | 3.2297 | 7.8 | (2,-2,0,2) |
| 27.62 | 3.2297 | 15.7 | (2,0,-2,2) |
| 28.85 | 3.0949 | 1.8 | (1,0,-1,3) |
| 29.27 | 3.0508 | 9.4 | (3,-1,-2,1) |
| 32.56 | 2.7500 | 24.7 | (2,-1,-1,3) |
| 32.94 | 2.7190 | 46.0 | (3,-3,0,1) |
| 32.94 | 2.7190 | 91.9 | (3,0,-3,1) |
| 33.23 | 2.6958 | 87.6 | (3,-1,-2,2) |
| 34.28 | 2.6159 | 100.0 | (2,0,-2,3) |
| 36.02 | 2.4932 | 29.2 | (0,0,0,4) |
| 36.55 | 2.4587 | 74.6 | (3,0,-3,2) |
| 36.72 | 2.4474 | 31.8 | (2,-4,2,0) |
| 36.72 | 2.4474 | 63.5 | (4,-2,-2,0) |
| 37.60 | 2.3919 | 32.3 | (1,0,-1,4) |
| 38.28 | 2.3514 | 7.3 | (4,-1,-3,0) |
| 39.04 | 2.3071 | 15.7 | (3,-2,-1,3) |
| 39.04 | 2.3071 | 7.8 | (3,-1,-2,3) |
| 39.37 | 2.2887 | 7.2 | (4,-3,-1,1) |
Energy Properties
Formation Energy/atom
-0.37387
eV/atom
Energy/atom
-31.81068
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.8107
eV/atom
Volume/atom
22.99
ų
c/a Ratio
1.0187
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
1.5502
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.023%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3136
smaller = more stable mixing
VEC
6.389
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
6.468
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7091
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292884
Reference Citation
The crystal structure and related material properties of ErTm6Sn23Os6 were obtained from the Materials Project database (MP-ID: mp-3292884, 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_ErTm6Sn23Os6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78976917
_cell_length_b 9.78977001
_cell_length_c 9.97281512
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000385
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTm6Sn23Os6
_chemical_formula_sum 'Er1 Tm6 Sn23 Os6'
_cell_volume 827.73882075
_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
Tm Tm1 1 0.48711263 0.51288737 0.30011575 1.0
Tm Tm2 1 0.51288737 0.48711263 0.69988425 1.0
Tm Tm3 1 0.48711263 0.97422726 0.30011575 1.0
Tm Tm4 1 0.51288737 0.02577274 0.69988425 1.0
Tm Tm5 1 0.02577274 0.51288737 0.30011575 1.0
Tm Tm6 1 0.97422726 0.48711263 0.69988425 1.0
Sn Sn7 1 0.11743397 0.88256603 0.28311764 1.0
Sn Sn8 1 0.88256603 0.11743397 0.71688236 1.0
Sn Sn9 1 0.11743397 0.23486793 0.28311764 1.0
Sn Sn10 1 0.88256603 0.76513207 0.71688236 1.0
Sn Sn11 1 0.76513207 0.88256603 0.28311764 1.0
Sn Sn12 1 0.23486793 0.11743397 0.71688236 1.0
Sn Sn13 1 0.77552166 0.22447834 0.46399901 1.0
Sn Sn14 1 0.22447834 0.77552166 0.53600099 1.0
Sn Sn15 1 0.77552166 0.55104232 0.46399901 1.0
Sn Sn16 1 0.22447834 0.44895768 0.53600099 1.0
Sn Sn17 1 0.44895768 0.22447834 0.46399901 1.0
Sn Sn18 1 0.55104232 0.77552166 0.53600099 1.0
Sn Sn19 1 0.34896367 1.00000000 0.00000000 1.0
Sn Sn20 1 0.65103633 0.00000000 0.00000000 1.0
Sn Sn21 1 1.00000000 0.34896367 0.00000000 1.0
Sn Sn22 1 0.00000000 0.65103633 0.00000000 1.0
Sn Sn23 1 0.65103633 0.65103633 0.00000000 1.0
Sn Sn24 1 0.34896367 0.34896367 0.00000000 1.0
Sn Sn25 1 0.33333300 0.66666700 0.13578175 1.0
Sn Sn26 1 0.66666700 0.33333300 0.86421825 1.0
Sn Sn27 1 0.33333300 0.66666700 0.82954535 1.0
Sn Sn28 1 0.66666700 0.33333300 0.17045465 1.0
Sn Sn29 1 0.00000000 0.00000000 0.50000000 1.0
Os Os30 1 0.82941561 0.17058439 0.20329843 1.0
Os Os31 1 0.17058439 0.82941561 0.79670157 1.0
Os Os32 1 0.82941561 0.65883423 0.20329843 1.0
Os Os33 1 0.17058439 0.34116577 0.79670157 1.0
Os Os34 1 0.34116577 0.17058439 0.20329843 1.0
Os Os35 1 0.65883423 0.82941561 0.79670157 1.0
