Basic Information
Formula
KCuO
MP-ID
mp-1009020
Elements
3
Sites
3
Density
3.8909
g/cm³
Volume
50.63
ų
Cell a
4.1526
Å
Cell b
4.1526
Å
Cell c
4.1526
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.28 | 3.3906 | 18.7 | (1,1,1) |
| 30.44 | 2.9363 | 77.6 | (1,1,0) |
| 43.59 | 2.0763 | 100.0 | (2,1,1) |
| 51.62 | 1.7707 | 8.8 | (2,2,1) |
| 54.10 | 1.6953 | 19.1 | (2,2,2) |
| 63.35 | 1.4682 | 14.3 | (2,2,0) |
| 69.81 | 1.3473 | 3.2 | (3,2,2) |
| 71.90 | 1.3132 | 23.2 | (3,2,1) |
| 80.05 | 1.1988 | 27.0 | (3,3,2) |
| 86.02 | 1.1302 | 2.3 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.35898
eV/atom
Energy/atom
-3.75182
eV/atom
Energy above Hull
0.8588
eV/atom
Uncorrected Energy
-3.5228
eV/atom
Volume/atom
16.88
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
55.043
GPa
GVRH
-446.931
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-0.123
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-54.664
Lame λ
352.997
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.209%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0751
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009020
Reference Citation
The crystal structure and related material properties of KCuO were obtained from the Materials Project database (MP-ID: mp-1009020, 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_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15260054
_cell_length_b 4.15260054
_cell_length_c 4.15260054
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuO
_chemical_formula_sum 'K1 Cu1 O1'
_cell_volume 50.63437689
_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
K K0 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.25000000 0.25000000 0.25000000 1.0
