Co23B6
传统材料 TRAMP-ID: mp-639154 · Space group: Fm-3m (#225)
Basic Information
Formula
Co23B6
MP-ID
mp-639154
Elements
2
Sites
29
Density
8.4535
g/cm³
Volume
279.00
ų
Cell a
7.3347
Å
Cell b
7.3346
Å
Cell c
7.3346
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
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 |
|---|---|---|---|
| 14.79 | 5.9887 | 1.9 | (1,1,1) |
| 14.79 | 5.9886 | 1.9 | (1,0,0) |
| 14.79 | 5.9886 | 1.9 | (0,1,0) |
| 14.79 | 5.9885 | 1.9 | (0,0,1) |
| 17.10 | 5.1863 | 1.6 | (1,1,0) |
| 17.10 | 5.1863 | 1.6 | (0,1,1) |
| 17.10 | 5.1863 | 1.6 | (1,0,1) |
| 28.54 | 3.1275 | 1.2 | (2,2,1) |
| 28.54 | 3.1275 | 1.2 | (2,1,2) |
| 28.54 | 3.1275 | 1.2 | (1,2,2) |
| 28.54 | 3.1275 | 1.2 | (2,1,0) |
| 28.54 | 3.1275 | 1.2 | (2,0,1) |
| 28.54 | 3.1275 | 1.2 | (1,2,0) |
| 28.54 | 3.1275 | 1.2 | (0,2,1) |
| 28.54 | 3.1274 | 1.2 | (1,-1,-1) |
| 28.54 | 3.1274 | 1.2 | (0,1,2) |
| 28.54 | 3.1274 | 1.2 | (1,1,-1) |
| 28.54 | 3.1274 | 1.2 | (1,0,2) |
| 28.54 | 3.1274 | 1.2 | (1,-1,1) |
| 29.84 | 2.9944 | 4.3 | (2,2,2) |
| 29.84 | 2.9943 | 4.4 | (2,0,0) |
| 29.84 | 2.9943 | 4.4 | (0,2,0) |
| 29.84 | 2.9943 | 4.4 | (0,0,2) |
| 34.59 | 2.5932 | 11.6 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.08945
eV/atom
Energy/atom
-12.10550
eV/atom
Energy above Hull
0.0337
eV/atom
Uncorrected Energy
-12.1055
eV/atom
Volume/atom
9.62
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
35.1610
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.126030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.793
Element Family
N/A
Solute Fraction
0.207
Interstitial Fraction
0.207
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.911
Family
Co-based Alloy
Matrix Element
Co · 0.793
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-639154
Reference Citation
The crystal structure and related material properties of Co23B6 were obtained from the Materials Project database (MP-ID: mp-639154, 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_Co23B6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33465273
_cell_length_b 7.33461898
_cell_length_c 7.33454743
_cell_angle_alpha 59.99867579
_cell_angle_beta 59.99893751
_cell_angle_gamma 59.99870988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co23B6
_chemical_formula_sum 'Co23 B6'
_cell_volume 278.99946453
_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 0.37972709 0.86085616 0.37973697 1.0
Co Co1 1 0.00002308 0.99998931 0.65862605 1.0
Co Co2 1 0.65866728 0.99995364 0.99999466 1.0
Co Co3 1 0.86088538 0.37969081 0.37972051 1.0
Co Co4 1 0.65859561 0.34136300 0.00001094 1.0
Co Co5 1 0.25000082 0.25002236 0.25002520 1.0
Co Co6 1 0.34132930 0.00004686 -0.00000123 1.0
Co Co7 1 0.34138977 0.65863846 -0.00000279 1.0
Co Co8 1 0.37969834 0.37973890 0.86087141 1.0
Co Co9 1 0.99995343 0.34141880 0.99996083 1.0
Co Co10 1 0.62033158 0.62025760 0.62028944 1.0
Co Co11 1 0.13912910 0.62030072 0.62026326 1.0
Co Co12 1 0.65862784 0.99996524 0.34140639 1.0
Co Co13 1 -0.00000235 0.34139595 0.65859934 1.0
Co Co14 1 0.37967318 0.37974589 0.37971116 1.0
Co Co15 1 0.00004557 0.65859308 0.00002078 1.0
Co Co16 1 -0.00001960 -0.00000191 0.34139025 1.0
Co Co17 1 0.62029078 0.62025871 0.13913929 1.0
Co Co18 1 0.00001673 0.65859330 0.34140638 1.0
Co Co19 1 0.34135134 0.00004166 0.65860385 1.0
Co Co20 1 0.62027558 0.13914493 0.62025783 1.0
Co Co21 1 -0.00001933 -0.00000539 0.00001821 1.0
Co Co22 1 0.75001860 0.74998410 0.74997425 1.0
B B23 1 0.72429354 0.72426303 0.27572229 1.0
B B24 1 0.72428209 0.27570189 0.72428347 1.0
B B25 1 0.27571178 0.27574245 0.72427045 1.0
B B26 1 0.27573054 0.72428116 0.72427672 1.0
B B27 1 0.72427642 0.27571275 0.27571078 1.0
B B28 1 0.27571652 0.72430455 0.27570633 1.0
