Co11CuO16
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-757448 · Space group: P2/m (#10)
Basic Information
Formula
Co11CuO16
MP-ID
mp-757448
Elements
3
Sites
28
Density
5.5516
g/cm³
Volume
289.48
ų
Cell a
5.9154
Å
Cell b
5.8805
Å
Cell c
8.3220
Å
α Angle
89.80
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 18.40 | 4.8214 | 33.7 | (1,0,1) |
| 18.44 | 4.8103 | 15.7 | (0,1,1) |
| 18.51 | 4.7946 | 15.6 | (0,1,-1) |
| 30.22 | 2.9577 | 29.7 | (2,0,0) |
| 30.31 | 2.9492 | 53.1 | (1,1,2) |
| 30.38 | 2.9420 | 57.4 | (1,1,-2) |
| 30.40 | 2.9402 | 25.8 | (0,2,0) |
| 35.63 | 2.5195 | 100.0 | (2,1,1) |
| 35.67 | 2.5173 | 90.8 | (2,1,-1) |
| 35.74 | 2.5125 | 98.8 | (1,2,1) |
| 35.74 | 2.5122 | 50.0 | (0,1,3) |
| 35.75 | 2.5115 | 97.5 | (1,0,3) |
| 35.80 | 2.5080 | 97.0 | (1,2,-1) |
| 35.84 | 2.5055 | 45.6 | (0,1,-3) |
| 37.30 | 2.4107 | 31.3 | (2,0,2) |
| 37.39 | 2.4052 | 15.1 | (0,2,2) |
| 37.52 | 2.3973 | 13.7 | (0,2,-2) |
| 43.40 | 2.0852 | 76.8 | (2,2,0) |
| 43.50 | 2.0805 | 38.2 | (0,0,4) |
| 53.73 | 1.7060 | 8.7 | (3,1,2) |
| 53.78 | 1.7046 | 10.0 | (3,1,-2) |
| 53.88 | 1.7017 | 8.7 | (2,0,4) |
| 53.90 | 1.7011 | 4.9 | (0,2,4) |
| 53.91 | 1.7006 | 9.9 | (1,3,2) |
Energy Properties
Formation Energy/atom
-1.25858
eV/atom
Energy/atom
-7.03480
eV/atom
Energy above Hull
0.0319
eV/atom
Uncorrected Energy
-5.9987
eV/atom
Volume/atom
10.34
ų
c/a Ratio
1.4068
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
13.9999
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.048360
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8058
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6997
J/mol·K
Ω Parameter
15.4073
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.714%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7712
smaller = more stable mixing
VEC
6.214
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.337
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7335
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.591
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-757448
Reference Citation
The crystal structure and related material properties of Co11CuO16 were obtained from the Materials Project database (MP-ID: mp-757448, 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_Co11CuO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91538500
_cell_length_b 5.88045300
_cell_length_c 8.32196977
_cell_angle_alpha 89.80185270
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co11CuO16
_chemical_formula_sum 'Co11 Cu1 O16'
_cell_volume 289.47918114
_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
Co Co0 1 0.00000000 0.25213700 0.62649900 1.0
Co Co1 1 0.24974900 0.74756800 0.75108100 1.0
Co Co2 1 0.75025100 0.74756800 0.75108100 1.0
Co Co3 1 0.50000000 0.25022800 0.87932600 1.0
Co Co4 1 0.00000000 0.50000000 0.00000000 1.0
Co Co5 1 0.50000000 0.74977200 0.12067400 1.0
Co Co6 1 0.24974900 0.25243200 0.24891900 1.0
Co Co7 1 0.75025100 0.25243200 0.24891900 1.0
Co Co8 1 0.00000000 0.74786300 0.37350100 1.0
Co Co9 1 0.50000000 0.50000000 0.50000000 1.0
Co Co10 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.00000000 1.0
O O12 1 0.50000000 0.97671300 0.74426300 1.0
O O13 1 0.50000000 0.51646700 0.74492600 1.0
O O14 1 0.00000000 0.52048100 0.76841800 1.0
O O15 1 0.00000000 0.98133000 0.75796500 1.0
O O16 1 0.22421100 0.73984600 0.98926500 1.0
O O17 1 0.77578900 0.73984600 0.98926500 1.0
O O18 1 0.22421100 0.26015400 0.01073500 1.0
O O19 1 0.77578900 0.26015400 0.01073500 1.0
O O20 1 0.00000000 0.47951900 0.23158200 1.0
O O21 1 0.00000000 0.01867000 0.24203500 1.0
O O22 1 0.50000000 0.48353300 0.25507400 1.0
O O23 1 0.50000000 0.02328700 0.25573700 1.0
O O24 1 0.26782000 0.25059300 0.48902900 1.0
O O25 1 0.73218000 0.25059300 0.48902900 1.0
O O26 1 0.73218000 0.74940700 0.51097100 1.0
O O27 1 0.26782000 0.74940700 0.51097100 1.0
