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Be2VCo5Re2

Alexandria ALEX

Alex-ID: agm005143829 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be2VCo5Re2
Alex-ID
agm005143829
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
216.04
ų
Cell a
3.2670
Å
Cell b
8.1318
Å
Cell c
8.1318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2VCo5Re2
Be
4.00 · 20.0%
V
2.00 · 10.0%
Co
10.00 · 50.0%
Re
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
-0.0798
eV/atom
Corrected total energy
-155.7679
eV
Raw total energy
-155.7679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
19.1633
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Be3VCo4 VCo3 VRe CoRe

Computed at

2022-07-14 15:59:56.806420

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: agm005143829).

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 agm005143829
data_agm005143829
_cell_length_a     3.26699
_cell_length_b     8.13183
_cell_length_c     8.13183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.03555
_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 0.00000 0.11731 0.61731 1.00000
  Be2 Be 0.00000 0.88269 0.38269 1.00000
  Be3 Be 0.00000 0.61731 0.88269 1.00000
  Be4 Be 0.00000 0.38269 0.11731 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.20707 0.06515 1.00000
  Co2 Co 0.50000 0.79293 0.93485 1.00000
  Co3 Co 0.50000 0.06515 0.79293 1.00000
  Co4 Co 0.50000 0.70707 0.43485 1.00000
  Co5 Co 0.50000 0.93485 0.20707 1.00000
  Co6 Co 0.50000 0.29293 0.56515 1.00000
  Co7 Co 0.50000 0.56515 0.70707 1.00000
  Co8 Co 0.50000 0.43485 0.29293 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.67754 0.17754 1.00000
  Re2 Re 0.00000 0.32246 0.82246 1.00000
  Re3 Re 0.00000 0.17754 0.32246 1.00000
  Re4 Re 0.00000 0.82246 0.67754 1.00000
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