Basic Information
Formula
VCoB3
MP-ID
mp-10057
Elements
3
Sites
10
Density
6.1240
g/cm³
Volume
77.17
ų
Cell a
2.9658
Å
Cell b
2.9927
Å
Cell c
8.8231
Å
α Angle
99.76
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 10.17 | 8.6953 | 34.4 | (0,0,1) |
| 30.31 | 2.9493 | 33.1 | (0,1,0) |
| 30.85 | 2.8984 | 5.2 | (0,0,3) |
| 33.70 | 2.6592 | 6.7 | (0,1,1) |
| 33.70 | 2.6592 | 6.7 | (0,1,-2) |
| 36.68 | 2.4500 | 83.7 | (1,0,2) |
| 39.73 | 2.2685 | 1.7 | (0,1,2) |
| 39.73 | 2.2685 | 1.7 | (0,1,-3) |
| 41.54 | 2.1738 | 21.7 | (0,0,4) |
| 43.26 | 2.0913 | 17.0 | (1,1,0) |
| 43.67 | 2.0729 | 9.7 | (1,0,3) |
| 45.83 | 1.9799 | 100.0 | (1,1,1) |
| 47.57 | 1.9115 | 28.7 | (0,1,3) |
| 47.57 | 1.9115 | 28.7 | (0,1,-4) |
| 50.66 | 1.8018 | 7.3 | (1,1,2) |
| 52.63 | 1.7391 | 6.1 | (0,0,5) |
| 57.35 | 1.6067 | 3.8 | (1,1,3) |
| 57.35 | 1.6067 | 3.8 | (1,1,-4) |
| 61.85 | 1.5002 | 13.9 | (1,0,5) |
| 62.02 | 1.4963 | 16.5 | (0,2,-1) |
| 62.65 | 1.4829 | 16.0 | (2,0,0) |
| 65.56 | 1.4240 | 1.1 | (1,1,4) |
| 65.56 | 1.4240 | 1.1 | (1,1,-5) |
| 71.17 | 1.3249 | 5.3 | (2,1,0) |
Energy Properties
Formation Energy/atom
-0.61055
eV/atom
Energy/atom
-7.86165
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.4662
eV/atom
Volume/atom
7.72
ų
c/a Ratio
2.9750
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
KVRH
296.493
GPa
GVRH
203.341
GPa
Young's Modulus E
496.516
GPa
Poisson Ratio ν
0.221
Pugh Ratio K/G
1.458
Vickers Hardness Est.
25.821
GPa
Ductility
Ductile
Anisotropy
0.075
Lame λ
160.932
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.600
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0750
Homogeneous Poisson ν
0.2210
Debye Temperature
960.3
K
Sound Velocity
6,376.0
m/s
Homogeneity
0.2210
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10057
Reference Citation
The crystal structure and related material properties of VCoB3 were obtained from the Materials Project database (MP-ID: mp-10057, 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_VCoB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96576088
_cell_length_b 2.99265272
_cell_length_c 8.82309028
_cell_angle_alpha 99.76409259
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCoB3
_chemical_formula_sum 'V2 Co2 B6'
_cell_volume 77.17491168
_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
V V0 1 0.25000000 0.07464660 0.14929519 1.0
V V1 1 0.75000000 0.92535340 0.85070481 1.0
Co Co2 1 0.25000000 0.79589518 0.59179235 1.0
Co Co3 1 0.75000000 0.20410482 0.40820765 1.0
B B4 1 0.25000000 0.37514550 0.75029200 1.0
B B5 1 0.75000000 0.62485450 0.24970800 1.0
B B6 1 0.25000000 0.47492631 0.94985163 1.0
B B7 1 0.75000000 0.52507369 0.05014837 1.0
B B8 1 0.75000000 0.32034167 0.64068435 1.0
B B9 1 0.25000000 0.67965833 0.35931565 1.0
