Er20Sn3Bi5Os4
高熵材料 HEAMP-ID: mp-3293359 · Space group: P1 (#1)
Basic Information
Formula
Er20Sn3Bi5Os4
MP-ID
mp-3293359
Elements
4
Sites
32
Density
10.6908
g/cm³
Volume
855.39
ų
Cell a
7.7738
Å
Cell b
8.9712
Å
Cell c
12.2654
Å
α Angle
90.05
°
β Angle
90.17
°
γ Angle
90.02
°
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 |
|---|---|---|---|
| 9.86 | 8.9712 | 3.6 | (0,1,0) |
| 13.47 | 6.5748 | 3.4 | (1,0,-1) |
| 13.50 | 6.5573 | 4.6 | (1,0,1) |
| 14.44 | 6.1327 | 9.5 | (0,0,2) |
| 15.08 | 5.8759 | 3.6 | (1,-1,0) |
| 15.08 | 5.8740 | 7.5 | (1,1,0) |
| 20.92 | 4.2463 | 2.9 | (1,-1,-2) |
| 20.97 | 4.2361 | 1.5 | (1,1,2) |
| 22.88 | 3.8869 | 13.0 | (2,0,0) |
| 24.01 | 3.7057 | 3.0 | (1,2,-1) |
| 24.02 | 3.7050 | 3.8 | (1,-2,-1) |
| 24.03 | 3.7035 | 2.2 | (1,-2,1) |
| 24.05 | 3.7010 | 2.7 | (1,2,1) |
| 24.57 | 3.6229 | 10.2 | (1,0,-3) |
| 24.58 | 3.6220 | 1.9 | (0,2,-2) |
| 24.60 | 3.6190 | 1.7 | (0,2,2) |
| 24.63 | 3.6141 | 9.6 | (1,0,3) |
| 26.00 | 3.4272 | 1.5 | (2,-1,-1) |
| 26.04 | 3.4215 | 2.1 | (2,1,1) |
| 26.53 | 3.3601 | 1.4 | (1,1,-3) |
| 26.58 | 3.3534 | 1.2 | (1,-1,3) |
| 27.13 | 3.2874 | 1.0 | (2,0,-2) |
| 27.15 | 3.2850 | 10.2 | (1,2,-2) |
| 27.16 | 3.2834 | 10.4 | (1,-2,-2) |
Energy Properties
Formation Energy/atom
-0.70446
eV/atom
Energy/atom
-39.99194
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.9919
eV/atom
Volume/atom
26.73
ų
c/a Ratio
1.5778
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0117
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
1.0656
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8598
J/mol·K
Ω Parameter
4.6968
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.488%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4039
smaller = more stable mixing
VEC
9.656
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.154
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7687
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293359
Reference Citation
The crystal structure and related material properties of Er20Sn3Bi5Os4 were obtained from the Materials Project database (MP-ID: mp-3293359, 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_Er20Sn3Bi5Os4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77381796
_cell_length_b 8.97115222
_cell_length_c 12.26543144
_cell_angle_alpha 90.05097687
_cell_angle_beta 90.16878916
_cell_angle_gamma 90.01807075
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er20Sn3Bi5Os4
_chemical_formula_sum 'Er20 Sn3 Bi5 Os4'
_cell_volume 855.38837321
_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 0.66020926 0.75846004 0.71145797 1.0
Er Er1 1 0.33798661 0.24617361 0.29139403 1.0
Er Er2 1 0.16015909 0.24275266 0.78661710 1.0
Er Er3 1 0.84475811 0.75481814 0.21010037 1.0
Er Er4 1 0.12526520 0.75777684 0.80785300 1.0
Er Er5 1 0.88021767 0.24458823 0.19105561 1.0
Er Er6 1 0.62524042 0.24233329 0.69248591 1.0
Er Er7 1 0.37106565 0.75400698 0.31071239 1.0
Er Er8 1 0.55442950 0.75344706 0.99481167 1.0
Er Er9 1 0.44355207 0.24722973 0.00115765 1.0
Er Er10 1 0.05303726 0.24378608 0.50363110 1.0
Er Er11 1 0.94560412 0.75589818 0.49622520 1.0
Er Er12 1 0.82770288 0.46096712 0.93090718 1.0
Er Er13 1 0.17523867 0.53808289 0.06776866 1.0
Er Er14 1 0.32582874 0.53716335 0.56899360 1.0
Er Er15 1 0.17290020 0.96156975 0.06972641 1.0
Er Er16 1 0.67312054 0.46233800 0.43234622 1.0
Er Er17 1 0.82516287 0.03765097 0.92599341 1.0
Er Er18 1 0.67780482 0.03748214 0.43425535 1.0
Er Er19 1 0.32256780 0.96220260 0.57129158 1.0
Sn Sn20 1 0.93210903 0.00594018 0.66948811 1.0
Sn Sn21 1 0.06734699 0.99436433 0.32887144 1.0
Sn Sn22 1 0.43216733 0.99433691 0.83101000 1.0
Bi Bi23 1 0.06699066 0.50601897 0.32908710 1.0
Bi Bi24 1 0.56700419 0.00691355 0.17284723 1.0
Bi Bi25 1 0.93176011 0.49437384 0.67078747 1.0
Bi Bi26 1 0.56839285 0.49376449 0.17198908 1.0
Bi Bi27 1 0.43269612 0.50657940 0.82750336 1.0
Os Os28 1 0.92817455 0.74924571 0.99235440 1.0
Os Os29 1 0.07270939 0.25014467 0.00559274 1.0
Os Os30 1 0.42914377 0.25011357 0.50773751 1.0
Os Os31 1 0.56965253 0.74947672 0.49394517 1.0
