Er20SnBi7Ru4
高熵材料 HEAMP-ID: mp-3293334 · Space group: P1 (#1)
Basic Information
Formula
Er20SnBi7Ru4
MP-ID
mp-3293334
Elements
4
Sites
32
Density
10.2511
g/cm³
Volume
863.55
ų
Cell a
7.8760
Å
Cell b
8.9107
Å
Cell c
12.3048
Å
α Angle
90.00
°
β Angle
90.13
°
γ Angle
90.03
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 15.02 | 5.8994 | 3.0 | (1,1,0) |
| 18.28 | 4.8538 | 1.4 | (1,0,-2) |
| 18.32 | 4.8431 | 2.7 | (1,0,2) |
| 19.93 | 4.4554 | 2.8 | (0,2,0) |
| 22.58 | 3.9380 | 13.9 | (2,0,0) |
| 23.71 | 3.7530 | 1.9 | (2,0,-1) |
| 24.05 | 3.7007 | 1.3 | (1,-2,-1) |
| 24.06 | 3.6988 | 1.1 | (1,2,-1) |
| 24.45 | 3.6412 | 7.4 | (1,0,-3) |
| 24.49 | 3.6345 | 6.7 | (1,0,3) |
| 25.75 | 3.4595 | 2.7 | (2,-1,-1) |
| 25.76 | 3.4580 | 1.9 | (2,1,-1) |
| 25.79 | 3.4542 | 3.2 | (2,1,1) |
| 27.16 | 3.2829 | 10.7 | (1,-2,-2) |
| 27.17 | 3.2816 | 10.4 | (1,2,-2) |
| 27.19 | 3.2795 | 8.0 | (1,-2,2) |
| 27.20 | 3.2784 | 7.8 | (1,2,2) |
| 28.70 | 3.1106 | 2.8 | (2,1,-2) |
| 28.74 | 3.1061 | 1.3 | (2,-1,2) |
| 28.75 | 3.1051 | 1.8 | (2,1,2) |
| 29.03 | 3.0762 | 4.6 | (0,0,4) |
| 30.75 | 2.9079 | 1.1 | (0,1,4) |
| 31.15 | 2.8712 | 63.2 | (2,-2,-1) |
| 31.17 | 2.8695 | 64.2 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.71367
eV/atom
Energy/atom
-38.66582
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.6658
eV/atom
Volume/atom
26.99
ų
c/a Ratio
1.5623
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0613
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9944
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2678
J/mol·K
Ω Parameter
4.2220
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.388%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4080
smaller = more stable mixing
VEC
9.719
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.108
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7173
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293334
Reference Citation
The crystal structure and related material properties of Er20SnBi7Ru4 were obtained from the Materials Project database (MP-ID: mp-3293334, 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_Er20SnBi7Ru4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87594940
_cell_length_b 8.91069299
_cell_length_c 12.30481657
_cell_angle_alpha 89.99673597
_cell_angle_beta 90.12947457
_cell_angle_gamma 90.03484395
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er20SnBi7Ru4
_chemical_formula_sum 'Er20 Sn1 Bi7 Ru4'
_cell_volume 863.55171772
_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 0.66097457 0.75349974 0.70591116 1.0
Er Er1 1 0.34399400 0.24916265 0.29752850 1.0
Er Er2 1 0.15445272 0.24543609 0.79215010 1.0
Er Er3 1 0.84354617 0.74952813 0.20473361 1.0
Er Er4 1 0.11751266 0.75455230 0.80936734 1.0
Er Er5 1 0.87848357 0.24963453 0.18744934 1.0
Er Er6 1 0.62781677 0.24702637 0.68859500 1.0
Er Er7 1 0.37894156 0.75033882 0.31277870 1.0
Er Er8 1 0.55239666 0.74956889 0.99651133 1.0
Er Er9 1 0.44498179 0.25034858 0.00333292 1.0
Er Er10 1 0.04967318 0.24625827 0.50598559 1.0
Er Er11 1 0.94849213 0.75323968 0.49803409 1.0
Er Er12 1 0.82548931 0.46245232 0.93321466 1.0
Er Er13 1 0.17342591 0.53816128 0.06566154 1.0
Er Er14 1 0.32686142 0.53723922 0.56716631 1.0
Er Er15 1 0.17313042 0.96265933 0.06594869 1.0
Er Er16 1 0.67564953 0.46352272 0.43435731 1.0
Er Er17 1 0.82687635 0.03745598 0.92925467 1.0
Er Er18 1 0.67647339 0.03745619 0.43651256 1.0
Er Er19 1 0.32227574 0.96319817 0.56723189 1.0
Sn Sn20 1 0.93207253 0.00588703 0.66955851 1.0
Bi Bi21 1 0.06765348 0.99275406 0.32653943 1.0
Bi Bi22 1 0.43273796 0.99296659 0.82848498 1.0
Bi Bi23 1 0.06787614 0.50640827 0.32905754 1.0
Bi Bi24 1 0.56662995 0.00702540 0.17239799 1.0
Bi Bi25 1 0.93323770 0.49359471 0.67186486 1.0
Bi Bi26 1 0.56598825 0.49274816 0.17298622 1.0
Bi Bi27 1 0.43246602 0.50655435 0.82709963 1.0
Ru Ru28 1 0.93025996 0.75015400 0.99182252 1.0
Ru Ru29 1 0.06789408 0.25030904 0.00632395 1.0
Ru Ru30 1 0.43442517 0.25044255 0.50857765 1.0
Ru Ru31 1 0.56731287 0.75041560 0.49356142 1.0
