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V2Co2NiB2Os3

Alexandria ALEX

Alex-ID: agm010844362 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
V2Co2NiB2Os3
Alex-ID
agm010844362
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
230.03
ų
Cell a
2.9620
Å
Cell b
8.5623
Å
Cell c
9.0700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Co2NiB2Os3
V
4.00 · 20.0%
Co
4.00 · 20.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Os
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.1890
eV/atom
Corrected total energy
-174.4063
eV
Raw total energy
-174.4063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
18.6181
Total magnetisation
0.6952
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

V3(Ni10B3)2 VNi3 VB Os Co

Computed at

2024-06-28 20:35:25.698609

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: agm010844362).

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 agm010844362
data_agm010844362
_cell_length_a     2.96199
_cell_length_b     8.56234
_cell_length_c     9.07003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.02972
_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 0.69007 0.16788 1.00000
  V2 V 0.00000 0.30993 0.83212 1.00000
  V3 V 0.00000 0.80993 0.66788 1.00000
  V4 V 0.00000 0.19007 0.33212 1.00000
  Co1 Co 0.50000 0.20683 0.08907 1.00000
  Co2 Co 0.50000 0.79317 0.91093 1.00000
  Co3 Co 0.50000 0.29317 0.58907 1.00000
  Co4 Co 0.50000 0.70683 0.41093 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.14151 0.62066 1.00000
  B2 B 0.00000 0.85849 0.37934 1.00000
  B3 B 0.00000 0.35849 0.12066 1.00000
  B4 B 0.00000 0.64151 0.87934 1.00000
  Os1 Os 0.50000 0.06760 0.78923 1.00000
  Os2 Os 0.50000 0.93240 0.21077 1.00000
  Os3 Os 0.50000 0.56760 0.71077 1.00000
  Os4 Os 0.50000 0.43240 0.28923 1.00000
  Os5 Os 0.50000 0.50000 0.00000 1.00000
  Os6 Os 0.50000 0.00000 0.50000 1.00000
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