Basic Information
Formula
Er3Sc5Au4
MP-ID
mp-3293961
Elements
3
Sites
12
Density
9.2154
g/cm³
Volume
272.89
ų
Cell a
4.7076
Å
Cell b
6.8669
Å
Cell c
8.4417
Å
α Angle
90.29
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 10.48 | 8.4416 | 9.3 | (0,0,1) |
| 12.89 | 6.8668 | 6.8 | (0,1,0) |
| 16.60 | 5.3403 | 9.2 | (0,1,-1) |
| 16.68 | 5.3137 | 7.1 | (0,1,1) |
| 18.85 | 4.7076 | 3.1 | (1,0,0) |
| 21.05 | 4.2208 | 1.4 | (0,0,2) |
| 21.61 | 4.1115 | 1.9 | (1,0,1) |
| 22.90 | 3.8828 | 3.5 | (1,1,0) |
| 24.70 | 3.6040 | 52.5 | (0,1,-2) |
| 24.82 | 3.5877 | 30.7 | (0,1,2) |
| 25.22 | 3.5314 | 40.0 | (1,1,-1) |
| 25.28 | 3.5237 | 93.0 | (1,1,1) |
| 25.95 | 3.4334 | 10.0 | (0,2,0) |
| 28.01 | 3.1861 | 1.7 | (0,2,-1) |
| 28.11 | 3.1748 | 1.1 | (0,2,1) |
| 28.40 | 3.1426 | 2.4 | (1,0,2) |
| 31.26 | 2.8617 | 35.7 | (1,1,-2) |
| 31.35 | 2.8535 | 32.0 | (1,1,2) |
| 32.27 | 2.7740 | 12.2 | (1,2,0) |
| 33.56 | 2.6701 | 18.7 | (0,2,-2) |
| 33.74 | 2.6569 | 21.1 | (0,2,2) |
| 33.98 | 2.6386 | 95.6 | (1,2,-1) |
| 34.06 | 2.6321 | 100.0 | (1,2,1) |
| 34.38 | 2.6084 | 14.5 | (0,1,-3) |
Energy Properties
Formation Energy/atom
-0.73601
eV/atom
Energy/atom
-30.82839
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.8284
eV/atom
Volume/atom
22.74
ų
c/a Ratio
1.7932
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.417
Element Family
3d-TM
Solute Fraction
0.583
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0776
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9588
J/mol·K
Ω Parameter
0.4308
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.501%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5794
smaller = more stable mixing
VEC
7.917
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.353
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9808
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293961
Reference Citation
The crystal structure and related material properties of Er3Sc5Au4 were obtained from the Materials Project database (MP-ID: mp-3293961, 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_Er3Sc5Au4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70763119
_cell_length_b 6.86685233
_cell_length_c 8.44167701
_cell_angle_alpha 90.29178370
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Sc5Au4
_chemical_formula_sum 'Er3 Sc5 Au4'
_cell_volume 272.88724662
_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 0.25000000 0.97978497 0.31786721 1.0
Er Er1 1 0.75000000 0.51893295 0.82112022 1.0
Er Er2 1 0.75000000 0.01736692 0.68106305 1.0
Sc Sc3 1 0.25000000 0.85401551 0.92569990 1.0
Sc Sc4 1 0.25000000 0.35459487 0.57446859 1.0
Sc Sc5 1 0.75000000 0.15184962 0.07796362 1.0
Sc Sc6 1 0.75000000 0.64057288 0.41769163 1.0
Sc Sc7 1 0.25000000 0.48092601 0.17902990 1.0
Au Au8 1 0.25000000 0.25199387 0.90163792 1.0
Au Au9 1 0.25000000 0.74810835 0.60191153 1.0
Au Au10 1 0.75000000 0.75282931 0.10239248 1.0
Au Au11 1 0.75000000 0.24902574 0.39915394 1.0
