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Be3VCo3

Alexandria ALEX

Alex-ID: agm005992976 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Be3VCo3
Alex-ID
agm005992976
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
141.53
ų
Cell a
5.2469
Å
Cell b
5.2469
Å
Cell c
5.1501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
86.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3VCo3
Be
6.00 · 42.9%
V
2.00 · 14.3%
Co
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
-0.1647
eV/atom
Corrected total energy
-85.6435
eV
Raw total energy
-85.6435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
7.4730
Total magnetisation
0.0141
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Be2Co Be8V3Co Be3VCo4

Computed at

2023-08-09 08:56:06.894913

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: agm005992976).

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 agm005992976
data_agm005992976
_cell_length_a     5.24690
_cell_length_b     5.24690
_cell_length_c     5.15012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  86.60715
_cell_volume       141.53410
_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
  Be1 Be 0.72976 0.27024 0.50000 1.00000
  Be2 Be 0.26659 0.26659 0.50000 1.00000
  Be3 Be 0.73341 0.73341 0.50000 1.00000
  Be4 Be 0.22857 0.22857 0.00000 1.00000
  Be5 Be 0.77143 0.77143 0.00000 1.00000
  Be6 Be 0.27024 0.72976 0.50000 1.00000
  V1 V 0.71994 0.28006 0.00000 1.00000
  V2 V 0.28006 0.71994 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.73618 1.00000
  Co2 Co 0.00000 0.50000 0.26088 1.00000
  Co3 Co 0.50000 0.00000 0.26088 1.00000
  Co4 Co 0.00000 0.50000 0.73912 1.00000
  Co5 Co 0.50000 0.00000 0.73912 1.00000
  Co6 Co 0.00000 0.00000 0.26382 1.00000
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