Er3Al12CuOs3
High-Entropy Materials HEAMP-ID: mp-3293274 · Space group: C2/m (#12)
Basic Information
Formula
Er3Al12CuOs3
MP-ID
mp-3293274
Elements
4
Sites
38
Density
7.7505
g/cm³
Volume
625.52
ų
Cell a
8.7665
Å
Cell b
8.7261
Å
Cell c
9.4277
Å
α Angle
90.00
°
β Angle
90.27
°
γ Angle
119.85
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 9.38 | 9.4275 | 19.8 | (0,0,1) |
| 11.64 | 7.6035 | 11.2 | (1,0,0) |
| 14.93 | 5.9341 | 33.4 | (1,0,-1) |
| 14.99 | 5.9097 | 21.6 | (0,1,-1) |
| 15.03 | 5.8943 | 21.5 | (0,1,1) |
| 18.83 | 4.7138 | 8.7 | (0,0,2) |
| 20.26 | 4.3832 | 4.3 | (1,1,0) |
| 22.13 | 4.0160 | 2.4 | (1,0,-2) |
| 22.24 | 3.9967 | 3.1 | (1,0,2) |
| 22.45 | 3.9596 | 5.7 | (1,-2,1) |
| 23.40 | 3.8018 | 23.9 | (2,0,0) |
| 23.51 | 3.7843 | 45.4 | (0,2,0) |
| 25.21 | 3.5325 | 7.0 | (2,0,-1) |
| 25.31 | 3.5193 | 28.3 | (2,0,1) |
| 25.34 | 3.5152 | 54.1 | (0,2,-1) |
| 25.39 | 3.5087 | 11.3 | (0,2,1) |
| 27.73 | 3.2174 | 3.4 | (1,1,-2) |
| 27.86 | 3.2025 | 2.9 | (1,1,2) |
| 27.86 | 3.2020 | 11.6 | (1,-2,2) |
| 28.40 | 3.1425 | 1.4 | (0,0,3) |
| 30.12 | 2.9671 | 47.3 | (2,0,-2) |
| 30.25 | 2.9548 | 100.0 | (0,2,-2) |
| 30.28 | 2.9515 | 49.1 | (2,0,2) |
| 30.33 | 2.9471 | 94.8 | (0,2,2) |
Energy Properties
Formation Energy/atom
-0.63760
eV/atom
Energy/atom
-19.18307
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1831
eV/atom
Volume/atom
16.46
ų
c/a Ratio
1.0754
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0271
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.632
Element Family
PostTransition-Noble
Solute Fraction
0.368
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0281
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5476
J/mol·K
Ω Parameter
4.4976
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.051%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2802
smaller = more stable mixing
VEC
5.632
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.789
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7416
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293274
Reference Citation
The crystal structure and related material properties of Er3Al12CuOs3 were obtained from the Materials Project database (MP-ID: mp-3293274, 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_Er3Al12CuOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76651627
_cell_length_b 8.72612975
_cell_length_c 9.42765038
_cell_angle_alpha 89.99999947
_cell_angle_beta 90.26745316
_cell_angle_gamma 119.84771886
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Al12CuOs3
_chemical_formula_sum 'Er6 Al24 Cu2 Os6'
_cell_volume 625.51956153
_cell_formula_units_Z 2
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 0.19047386 0.38853494 0.25209851 1.0
Er Er1 1 0.80952614 0.61146506 0.74790149 1.0
Er Er2 1 0.61467817 0.80734008 0.24945654 1.0
Er Er3 1 0.38532183 0.19265992 0.75054346 1.0
Er Er4 1 0.19047386 0.80193992 0.25209851 1.0
Er Er5 1 0.80952614 0.19806008 0.74790149 1.0
Al Al6 1 0.33174606 0.66587353 0.02321008 1.0
Al Al7 1 0.66825394 0.33412647 0.97678992 1.0
Al Al8 1 0.66606873 0.33303387 0.52001614 1.0
Al Al9 1 0.33393127 0.66696613 0.47998386 1.0
Al Al10 1 0.16529895 0.32803940 0.57546615 1.0
Al Al11 1 0.83470105 0.67196060 0.42453385 1.0
Al Al12 1 0.67315876 0.83657888 0.57385863 1.0
Al Al13 1 0.84113602 0.67352710 0.07852042 1.0
Al Al14 1 0.32684124 0.16342112 0.42614137 1.0
Al Al15 1 0.15886398 0.32647290 0.92147958 1.0
Al Al16 1 0.16529895 0.83725855 0.57546615 1.0
Al Al17 1 0.32398786 0.16199343 0.08061232 1.0
Al Al18 1 0.83470105 0.16274145 0.42453385 1.0
Al Al19 1 0.67601214 0.83800657 0.91938768 1.0
Al Al20 1 0.84113602 0.16760891 0.07852042 1.0
Al Al21 1 0.15886398 0.83239109 0.92147958 1.0
Al Al22 1 0.56123381 0.12301263 0.24941292 1.0
Al Al23 1 0.43876619 0.87698737 0.75058708 1.0
Al Al24 1 0.87545194 0.43772597 0.24860906 1.0
Al Al25 1 0.12454806 0.56227403 0.75139094 1.0
Al Al26 1 0.56123381 0.43822018 0.24941292 1.0
Al Al27 1 0.43876619 0.56177982 0.75058708 1.0
Al Al28 1 0.99749991 0.99874946 0.25059890 1.0
Al Al29 1 0.00250009 0.00125054 0.74940110 1.0
Cu Cu30 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu31 1 0.50000000 0.50000000 0.00000000 1.0
Os Os32 1 0.00000000 0.50000000 0.00000000 1.0
Os Os33 1 0.50000000 0.00000000 0.50000000 1.0
Os Os34 1 0.00000000 0.50000000 0.50000000 1.0
Os Os35 1 0.50000000 0.50000000 0.50000000 1.0
Os Os36 1 0.00000000 0.00000000 0.00000000 1.0
Os Os37 1 0.00000000 0.00000000 0.50000000 1.0
