Er7Sn23Ir6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292333 · Space group: P-3m1 (#164)
Basic Information
Formula
Er7Sn23Ir6
MP-ID
mp-3292333
Elements
3
Sites
36
Density
10.1236
g/cm³
Volume
829.07
ų
Cell a
9.7941
Å
Cell b
9.7941
Å
Cell c
9.9799
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 |
|---|---|---|---|
| 8.86 | 9.9799 | 3.6 | (0,0,0,1) |
| 13.70 | 6.4631 | 13.1 | (1,0,-1,1) |
| 17.78 | 4.9899 | 12.6 | (0,0,0,2) |
| 18.11 | 4.8971 | 5.6 | (2,-1,-1,0) |
| 20.65 | 4.3009 | 1.2 | (1,0,-1,2) |
| 22.78 | 3.9032 | 22.9 | (2,0,-2,1) |
| 25.49 | 3.4951 | 7.2 | (2,-1,-1,2) |
| 27.60 | 3.2315 | 18.4 | (2,0,-2,2) |
| 29.26 | 3.0523 | 1.5 | (2,-3,1,1) |
| 29.26 | 3.0523 | 7.3 | (3,-1,-2,1) |
| 32.54 | 2.7518 | 14.2 | (2,-1,-1,3) |
| 32.93 | 2.7203 | 100.0 | (3,0,-3,1) |
| 33.22 | 2.6972 | 54.4 | (3,-1,-2,2) |
| 34.26 | 2.6175 | 73.0 | (2,0,-2,3) |
| 36.00 | 2.4950 | 13.4 | (0,0,0,4) |
| 36.53 | 2.4599 | 18.8 | (3,-3,0,2) |
| 36.53 | 2.4599 | 37.6 | (3,0,-3,2) |
| 36.70 | 2.4485 | 64.5 | (4,-2,-2,0) |
| 37.58 | 2.3936 | 28.7 | (1,0,-1,4) |
| 38.26 | 2.3525 | 3.5 | (4,-1,-3,0) |
| 39.02 | 2.3084 | 16.9 | (3,-1,-2,3) |
| 39.35 | 2.2897 | 8.0 | (4,-1,-3,1) |
| 40.58 | 2.2231 | 5.5 | (2,-1,-1,4) |
| 41.06 | 2.1982 | 49.6 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-0.56091
eV/atom
Energy/atom
-31.69414
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.6941
eV/atom
Volume/atom
23.03
ų
c/a Ratio
1.0190
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
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
0.9033
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5099
J/mol·K
Ω Parameter
4.1795
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.856%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3169
smaller = more stable mixing
VEC
6.389
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.030
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8222
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.726
Family
Sn-rich Multi-Component
Matrix Element
Sn · 0.639
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292333
Reference Citation
The crystal structure and related material properties of Er7Sn23Ir6 were obtained from the Materials Project database (MP-ID: mp-3292333, 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_Er7Sn23Ir6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.79414173
_cell_length_b 9.79414207
_cell_length_c 9.97988403
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000219
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er7Sn23Ir6
_chemical_formula_sum 'Er7 Sn23 Ir6'
_cell_volume 829.06560917
_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 0.48177707 0.51822293 0.30795328 1.0
Er Er1 1 0.51822293 0.48177707 0.69204672 1.0
Er Er2 1 0.48177707 0.96355515 0.30795328 1.0
Er Er3 1 0.51822293 0.03644485 0.69204672 1.0
Er Er4 1 0.03644485 0.51822293 0.30795328 1.0
Er Er5 1 0.96355515 0.48177707 0.69204672 1.0
Er Er6 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.11854544 0.88145456 0.28499082 1.0
Sn Sn8 1 0.88145456 0.11854544 0.71500918 1.0
Sn Sn9 1 0.11854544 0.23708989 0.28499082 1.0
Sn Sn10 1 0.88145456 0.76291011 0.71500918 1.0
Sn Sn11 1 0.76291011 0.88145456 0.28499082 1.0
Sn Sn12 1 0.23708989 0.11854544 0.71500918 1.0
Sn Sn13 1 0.77779574 0.22220426 0.45829130 1.0
Sn Sn14 1 0.22220426 0.77779574 0.54170870 1.0
Sn Sn15 1 0.77779574 0.55559148 0.45829130 1.0
Sn Sn16 1 0.22220426 0.44440852 0.54170870 1.0
Sn Sn17 1 0.44440852 0.22220426 0.45829130 1.0
Sn Sn18 1 0.55559148 0.77779574 0.54170870 1.0
Sn Sn19 1 0.35325172 0.00000000 0.00000000 1.0
Sn Sn20 1 0.64674828 1.00000000 0.00000000 1.0
Sn Sn21 1 0.00000000 0.35325172 0.00000000 1.0
Sn Sn22 1 1.00000000 0.64674828 0.00000000 1.0
Sn Sn23 1 0.64674828 0.64674828 0.00000000 1.0
Sn Sn24 1 0.35325172 0.35325172 0.00000000 1.0
Sn Sn25 1 0.33333300 0.66666700 0.12403827 1.0
Sn Sn26 1 0.66666700 0.33333300 0.87596173 1.0
Sn Sn27 1 0.33333300 0.66666700 0.83013642 1.0
Sn Sn28 1 0.66666700 0.33333300 0.16986358 1.0
Sn Sn29 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir30 1 0.83070978 0.16929022 0.19931262 1.0
Ir Ir31 1 0.16929022 0.83070978 0.80068738 1.0
Ir Ir32 1 0.83070978 0.66142057 0.19931262 1.0
Ir Ir33 1 0.16929022 0.33857943 0.80068738 1.0
Ir Ir34 1 0.33857943 0.16929022 0.19931262 1.0
Ir Ir35 1 0.66142057 0.83070978 0.80068738 1.0
