Cu3B7IO13
High-Entropy Materials HEAMP-ID: mp-651682 · Space group: F-43c (#219)
Basic Information
Formula
Cu3B7IO13
MP-ID
mp-651682
Elements
4
Sites
48
Density
4.4644
g/cm³
Volume
447.24
ų
Cell a
8.5839
Å
Cell b
8.5839
Å
Cell c
8.5839
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43c
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.59 | 6.0698 | 35.1 | (1,1,0) |
| 20.70 | 4.2920 | 5.7 | (2,1,1) |
| 25.42 | 3.5044 | 6.8 | (2,2,2) |
| 29.43 | 3.0349 | 100.0 | (2,2,0) |
| 33.00 | 2.7145 | 95.2 | (3,2,1) |
| 36.25 | 2.4780 | 12.1 | (3,3,2) |
| 42.11 | 2.1460 | 63.9 | (4,2,2) |
| 44.14 | 2.0520 | 15.2 | (4,3,2) |
| 44.80 | 2.0233 | 23.7 | (4,3,3) |
| 47.36 | 1.9194 | 3.9 | (4,3,1) |
| 49.83 | 1.8301 | 8.4 | (4,4,2) |
| 52.20 | 1.7522 | 30.5 | (4,4,4) |
| 54.51 | 1.6835 | 20.5 | (5,3,2) |
| 56.75 | 1.6222 | 7.3 | (5,4,3) |
| 58.39 | 1.5804 | 1.4 | (5,4,4) |
| 61.07 | 1.5174 | 10.7 | (4,4,0) |
| 63.16 | 1.4721 | 29.1 | (5,5,4) |
| 67.23 | 1.3925 | 1.6 | (6,4,4) |
| 69.22 | 1.3572 | 31.5 | (6,4,2) |
| 71.19 | 1.3245 | 11.9 | (6,5,3) |
| 76.96 | 1.2390 | 28.2 | (6,6,4) |
| 78.85 | 1.2140 | 4.3 | (7,4,3) |
| 80.73 | 1.1904 | 4.8 | (7,5,4) |
| 86.31 | 1.1271 | 11.5 | (7,6,5) |
Energy Properties
Formation Energy/atom
-2.23261
eV/atom
Energy/atom
-7.43681
eV/atom
Energy above Hull
0.0380
eV/atom
Uncorrected Energy
-7.0647
eV/atom
Volume/atom
9.32
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
5.9999
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.013420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.542
Element Family
Metalloid-Nonmetal
Solute Fraction
0.458
Interstitial Fraction
0.292
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0838
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0109
J/mol·K
Ω Parameter
5.1615
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.443%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7017
smaller = more stable mixing
VEC
4.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.572
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7818
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-651682
Reference Citation
The crystal structure and related material properties of Cu3B7IO13 were obtained from the Materials Project database (MP-ID: mp-651682, 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…
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Raw CIF Data
# generated using pymatgen
data_Cu3B7IO13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58392701
_cell_length_b 8.58392701
_cell_length_c 8.58392701
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3B7IO13
_chemical_formula_sum 'Cu6 B14 I2 O26'
_cell_volume 447.24248408
_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
Cu Cu0 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1.0
B B6 1 0.91951000 0.91951000 0.24147000 1.0
B B7 1 0.41951000 0.41951000 0.41951000 1.0
B B8 1 0.91951000 0.91951000 0.91951000 1.0
B B9 1 0.75000000 0.25000000 0.25000000 1.0
B B10 1 0.25000000 0.75000000 0.25000000 1.0
B B11 1 0.75000000 0.75000000 0.25000000 1.0
B B12 1 0.41951000 0.41951000 0.74147000 1.0
B B13 1 0.91951000 0.24147000 0.91951000 1.0
B B14 1 0.41951000 0.74147000 0.41951000 1.0
B B15 1 0.25000000 0.75000000 0.75000000 1.0
B B16 1 0.75000000 0.25000000 0.75000000 1.0
B B17 1 0.24147000 0.91951000 0.91951000 1.0
B B18 1 0.25000000 0.25000000 0.75000000 1.0
B B19 1 0.74147000 0.41951000 0.41951000 1.0
I I20 1 0.75000000 0.75000000 0.75000000 1.0
I I21 1 0.25000000 0.25000000 0.25000000 1.0
O O22 1 0.74129700 0.29520800 0.89911600 1.0
O O23 1 0.39911600 0.24129700 0.56437900 1.0
O O24 1 0.89911600 0.29520800 0.06437900 1.0
O O25 1 0.24129700 0.56437900 0.39911600 1.0
O O26 1 0.00000000 0.00000000 0.00000000 1.0
O O27 1 0.29520800 0.06437900 0.89911600 1.0
O O28 1 0.24129700 0.79520800 0.56437900 1.0
O O29 1 0.50000000 0.50000000 0.50000000 1.0
O O30 1 0.56437900 0.79520800 0.39911600 1.0
O O31 1 0.74129700 0.06437900 0.29520800 1.0
O O32 1 0.79520800 0.24129700 0.39911600 1.0
O O33 1 0.74129700 0.89911600 0.06437900 1.0
O O34 1 0.39911600 0.79520800 0.24129700 1.0
O O35 1 0.06437900 0.29520800 0.74129700 1.0
O O36 1 0.79520800 0.56437900 0.24129700 1.0
O O37 1 0.39911600 0.56437900 0.79520800 1.0
O O38 1 0.79520800 0.39911600 0.56437900 1.0
O O39 1 0.06437900 0.89911600 0.29520800 1.0
O O40 1 0.89911600 0.74129700 0.29520800 1.0
O O41 1 0.56437900 0.39911600 0.24129700 1.0
O O42 1 0.06437900 0.74129700 0.89911600 1.0
O O43 1 0.56437900 0.24129700 0.79520800 1.0
O O44 1 0.29520800 0.74129700 0.06437900 1.0
O O45 1 0.89911600 0.06437900 0.74129700 1.0
O O46 1 0.24129700 0.39911600 0.79520800 1.0
O O47 1 0.29520800 0.89911600 0.74129700 1.0
