Navigation

HEAS Data Platform · Materials Science Database

VCo3B

Alexandria ALEX

Alex-ID: agm003728367 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
VCo3B
Alex-ID
agm003728367
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
206.75
ų
Cell a
4.4402
Å
Cell b
5.2210
Å
Cell c
8.9185
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCo3B
V
4.00 · 20.0%
Co
12.00 · 60.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2915
eV/atom
Formation energy
-0.0476
eV/atom
Corrected total energy
-149.6210
eV
Raw total energy
-149.6210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
15.2699
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC3_1651_spg62

Decomposition

Co VB

Computed at

2022-04-15 11:38:31.326884

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003728367).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003728367
data_agm003728367
_cell_length_a     4.44017
_cell_length_b     5.22101
_cell_length_c     8.91854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.75105
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.50000 0.00000 0.00000 1.00000
  V4 V 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.01185 0.10762 0.12048 1.00000
  Co2 Co 0.48815 0.60762 0.62048 1.00000
  Co3 Co 0.48815 0.60762 0.87952 1.00000
  Co4 Co 0.98815 0.89238 0.62048 1.00000
  Co5 Co 0.98815 0.89238 0.87952 1.00000
  Co6 Co 0.51185 0.39238 0.37952 1.00000
  Co7 Co 0.51185 0.39238 0.12048 1.00000
  Co8 Co 0.01185 0.10762 0.37952 1.00000
  Co9 Co 0.29123 0.21332 0.75000 1.00000
  Co10 Co 0.20877 0.71332 0.25000 1.00000
  Co11 Co 0.70878 0.78668 0.25000 1.00000
  Co12 Co 0.79122 0.28668 0.75000 1.00000
  B1 B 0.09180 0.57364 0.75000 1.00000
  B2 B 0.40820 0.07364 0.25000 1.00000
  B3 B 0.90820 0.42636 0.25000 1.00000
  B4 B 0.59180 0.92636 0.75000 1.00000
Get direct link