YCu7O12
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1045605 · Space group: Im-3 (#204)
Basic Information
Formula
YCu7O12
MP-ID
mp-1045605
Elements
3
Sites
20
Density
6.3948
g/cm³
Volume
188.45
ų
Cell a
6.2557
Å
Cell b
6.2556
Å
Cell c
6.2557
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
cI
Stability
No
Packing Fraction
0.6802
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 35.14 | 2.5539 | 100.0 | (2,0,-2) |
| 35.14 | 2.5539 | 100.0 | (2,-2,0) |
| 39.45 | 2.2842 | 5.0 | (2,1,-1) |
| 39.45 | 2.2842 | 5.0 | (2,-2,1) |
| 43.40 | 2.0852 | 1.9 | (3,-1,-1) |
| 47.07 | 1.9305 | 1.7 | (3,0,-2) |
| 47.07 | 1.9305 | 1.7 | (3,-1,0) |
| 47.07 | 1.9305 | 1.7 | (3,-2,0) |
| 47.07 | 1.9305 | 1.7 | (2,-3,1) |
| 50.54 | 1.8059 | 48.5 | (2,2,-2) |
| 63.05 | 1.4745 | 23.1 | (4,0,-2) |
| 63.05 | 1.4745 | 46.1 | (4,-2,0) |
| 63.05 | 1.4745 | 23.1 | (2,-4,2) |
| 74.27 | 1.2769 | 11.5 | (4,0,-4) |
| 74.28 | 1.2769 | 11.5 | (4,-4,0) |
| 84.91 | 1.1421 | 15.7 | (4,2,-2) |
| 84.91 | 1.1421 | 15.7 | (4,-4,2) |
Energy Properties
Formation Energy/atom
-1.25215
eV/atom
Energy/atom
-5.98110
eV/atom
Energy above Hull
0.0017
eV/atom
Uncorrected Energy
-9.4385
eV/atom
Volume/atom
9.42
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8237
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8484
J/mol·K
Ω Parameter
2.6599
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.409%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8087
smaller = more stable mixing
VEC
6.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.540
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7498
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.615
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1045605
Reference Citation
The crystal structure and related material properties of YCu7O12 were obtained from the Materials Project database (MP-ID: mp-1045605, 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_YCu7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25565003
_cell_length_b 6.25563162
_cell_length_c 6.25565003
_cell_angle_alpha 109.47116103
_cell_angle_beta 109.47128024
_cell_angle_gamma 109.47116103
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu7O12
_chemical_formula_sum 'Y1 Cu7 O12'
_cell_volume 188.44928021
_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
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.30694495 0.82957461 0.13646406 1.0
O O9 1 0.69305505 0.17042539 0.86353594 1.0
O O10 1 0.69309220 0.82952946 0.52262481 1.0
O O11 1 0.86353594 0.69311055 0.17048089 1.0
O O12 1 0.82953262 0.13643726 0.30690780 1.0
O O13 1 0.17048089 0.47737034 0.30694495 1.0
O O14 1 0.47737519 0.30690564 0.17046738 1.0
O O15 1 0.17046738 0.86356274 0.69309220 1.0
O O16 1 0.30690780 0.17047054 0.47737519 1.0
O O17 1 0.13646406 0.30688945 0.82951911 1.0
O O18 1 0.82951911 0.52262966 0.69305505 1.0
O O19 1 0.52262481 0.69309436 0.82953262 1.0
