Er4ScSiBi2
High-Entropy Materials HEAMP-ID: mp-3292671 · Space group: Pnma (#62)
Basic Information
Formula
Er4ScSiBi2
MP-ID
mp-3292671
Elements
4
Sites
32
Density
9.2537
g/cm³
Volume
832.66
ų
Cell a
11.7842
Å
Cell b
8.9791
Å
Cell c
7.8693
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 14.97 | 5.9181 | 3.1 | (0,1,1) |
| 15.04 | 5.8921 | 12.6 | (2,0,0) |
| 18.81 | 4.7165 | 1.3 | (2,0,1) |
| 19.78 | 4.4896 | 12.0 | (0,2,0) |
| 21.28 | 4.1755 | 2.0 | (2,1,1) |
| 23.84 | 3.7321 | 1.2 | (1,0,2) |
| 24.04 | 3.7021 | 6.2 | (1,2,1) |
| 24.93 | 3.5710 | 7.0 | (2,2,0) |
| 25.34 | 3.5145 | 14.9 | (3,0,1) |
| 25.85 | 3.4463 | 2.1 | (1,1,2) |
| 27.25 | 3.2721 | 4.1 | (2,0,2) |
| 27.43 | 3.2519 | 8.0 | (2,2,1) |
| 29.04 | 3.0744 | 2.7 | (2,1,2) |
| 30.20 | 2.9591 | 3.2 | (0,2,2) |
| 31.16 | 2.8700 | 100.0 | (1,2,2) |
| 31.97 | 2.7992 | 2.1 | (4,1,0) |
| 31.99 | 2.7975 | 13.1 | (0,3,1) |
| 32.20 | 2.7799 | 23.1 | (3,0,2) |
| 32.35 | 2.7674 | 72.9 | (3,2,1) |
| 32.45 | 2.7590 | 52.9 | (4,0,1) |
| 32.91 | 2.7219 | 4.2 | (1,3,1) |
| 33.58 | 2.6685 | 2.2 | (2,3,0) |
| 33.90 | 2.6443 | 32.1 | (2,2,2) |
| 35.05 | 2.5604 | 19.8 | (1,0,3) |
Energy Properties
Formation Energy/atom
-0.80114
eV/atom
Energy/atom
-34.91095
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.9110
eV/atom
Volume/atom
26.02
ų
c/a Ratio
0.6678
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.8684
μB
Mag. Ordering
FM
Mag. Sites
20
Magnetization/Volume
0.004650
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.125
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
2.5750
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.331%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3504
smaller = more stable mixing
VEC
8.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.776
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292671
Reference Citation
The crystal structure and related material properties of Er4ScSiBi2 were obtained from the Materials Project database (MP-ID: mp-3292671, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Er4ScSiBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.78420344
_cell_length_b 8.97909122
_cell_length_c 7.86927329
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4ScSiBi2
_chemical_formula_sum 'Er16 Sc4 Si4 Bi8'
_cell_volume 832.65912034
_cell_formula_units_Z 4
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 0.06341933 0.55440374 0.81767748 1.0
Er Er1 1 0.56341933 0.94559626 0.68232252 1.0
Er Er2 1 0.93658067 0.05440374 0.18232252 1.0
Er Er3 1 0.43658067 0.44559626 0.31767748 1.0
Er Er4 1 0.93658067 0.44559626 0.18232252 1.0
Er Er5 1 0.43658067 0.05440374 0.31767748 1.0
Er Er6 1 0.06341933 0.94559626 0.81767748 1.0
Er Er7 1 0.56341933 0.55440374 0.68232252 1.0
Er Er8 1 0.21143649 0.75000000 0.16475918 1.0
Er Er9 1 0.71143649 0.75000000 0.33524082 1.0
Er Er10 1 0.78856351 0.25000000 0.83524082 1.0
Er Er11 1 0.28856351 0.25000000 0.66475918 1.0
Er Er12 1 0.29411563 0.75000000 0.63677713 1.0
Er Er13 1 0.79411563 0.75000000 0.86322287 1.0
Er Er14 1 0.70588437 0.25000000 0.36322287 1.0
Er Er15 1 0.20588437 0.25000000 0.13677713 1.0
Sc Sc16 1 0.00241164 0.75000000 0.45963381 1.0
Sc Sc17 1 0.50241164 0.75000000 0.04036619 1.0
Sc Sc18 1 0.99758836 0.25000000 0.54036619 1.0
Sc Sc19 1 0.49758836 0.25000000 0.95963381 1.0
Si Si20 1 0.47728512 0.75000000 0.40873975 1.0
Si Si21 1 0.97728512 0.75000000 0.09126025 1.0
Si Si22 1 0.52271488 0.25000000 0.59126025 1.0
Si Si23 1 0.02271488 0.25000000 0.90873975 1.0
Bi Bi24 1 0.33135544 0.51110519 0.93289289 1.0
Bi Bi25 1 0.83135544 0.98889481 0.56710711 1.0
Bi Bi26 1 0.66864456 0.01110519 0.06710711 1.0
Bi Bi27 1 0.16864456 0.48889481 0.43289289 1.0
Bi Bi28 1 0.66864456 0.48889481 0.06710711 1.0
Bi Bi29 1 0.16864456 0.01110519 0.43289289 1.0
Bi Bi30 1 0.33135544 0.98889481 0.93289289 1.0
Bi Bi31 1 0.83135544 0.51110519 0.56710711 1.0
