Sm2Au2O5
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-978596 · Space group: P4/mmm (#123)
Basic Information
Formula
Sm2Au2O5
MP-ID
mp-978596
Elements
3
Sites
9
Density
10.1507
g/cm³
Volume
126.72
ų
Cell a
4.2113
Å
Cell b
4.2113
Å
Cell c
7.1455
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
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 |
|---|---|---|---|
| 12.39 | 7.1455 | 12.5 | (0,0,1) |
| 21.10 | 4.2113 | 5.4 | (1,0,0) |
| 24.54 | 3.6281 | 9.3 | (1,0,1) |
| 30.01 | 2.9778 | 78.2 | (1,1,0) |
| 32.58 | 2.7487 | 4.0 | (1,1,1) |
| 32.87 | 2.7244 | 100.0 | (1,0,2) |
| 37.77 | 2.3819 | 8.0 | (0,0,3) |
| 39.39 | 2.2875 | 1.1 | (1,1,2) |
| 42.95 | 2.1056 | 43.1 | (2,0,0) |
| 43.66 | 2.0732 | 18.6 | (1,0,3) |
| 44.88 | 2.0198 | 2.3 | (2,0,1) |
| 48.33 | 1.8833 | 1.4 | (2,1,0) |
| 48.97 | 1.8600 | 11.6 | (1,1,3) |
| 50.09 | 1.8211 | 3.0 | (2,1,1) |
| 51.13 | 1.7864 | 3.6 | (0,0,4) |
| 55.13 | 1.6660 | 47.1 | (2,1,2) |
| 55.91 | 1.6445 | 3.7 | (1,0,4) |
| 58.51 | 1.5776 | 8.8 | (2,0,3) |
| 60.43 | 1.5319 | 5.2 | (1,1,4) |
| 62.37 | 1.4889 | 13.9 | (2,2,0) |
| 62.91 | 1.4773 | 12.5 | (2,1,3) |
| 65.29 | 1.4291 | 1.7 | (0,0,5) |
| 68.93 | 1.3622 | 5.6 | (2,0,4) |
| 69.45 | 1.3533 | 5.0 | (1,0,5) |
Energy Properties
Formation Energy/atom
-1.74194
eV/atom
Energy/atom
-6.26692
eV/atom
Energy above Hull
0.6368
eV/atom
Uncorrected Energy
-5.8853
eV/atom
Volume/atom
14.08
ų
c/a Ratio
1.6968
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
134.376
GPa
GVRH
53.305
GPa
Young's Modulus E
141.239
GPa
Poisson Ratio ν
0.325
Pugh Ratio K/G
2.521
Vickers Hardness Est.
3.940
GPa
Ductility
Brittle
Anisotropy
-4.634
Lame λ
98.839
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9950
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2727
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.444%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9104
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9057
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.303
Family
O-rich Multi-Component
Matrix Element
O · 0.556
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-4.6340
Homogeneous Poisson ν
0.3250
Debye Temperature
396.5
K
Sound Velocity
2,567.9
m/s
Homogeneity
0.3250
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978596
Reference Citation
The crystal structure and related material properties of Sm2Au2O5 were obtained from the Materials Project database (MP-ID: mp-978596, 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_Sm2Au2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21126600
_cell_length_b 4.21126600
_cell_length_c 7.14554000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Au2O5
_chemical_formula_sum 'Sm2 Au2 O5'
_cell_volume 126.72444642
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.50000000 0.50000000 0.19227900 1.0
Au Au3 1 0.50000000 0.50000000 0.80772100 1.0
O O4 1 0.50000000 0.00000000 0.22713400 1.0
O O5 1 0.50000000 0.00000000 0.77286600 1.0
O O6 1 0.50000000 0.50000000 0.50000000 1.0
O O7 1 0.00000000 0.50000000 0.22713400 1.0
O O8 1 0.00000000 0.50000000 0.77286600 1.0
