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Be2V2Au

Alexandria ALEX

Alex-ID: agm002962013 · Space group: P4/mbm (#127)

Basic Information

Formula
Be2V2Au
Alex-ID
agm002962013
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
121.06
ų
Cell a
5.8952
Å
Cell b
5.8952
Å
Cell c
3.4835
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2V2Au
Be
4.00 · 40.0%
Au
2.00 · 20.0%
V
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.1160
eV/atom
Corrected total energy
-59.0942
eV
Raw total energy
-59.0942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4008
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Be2V BeAu3 V7Au

Computed at

2020-06-24 01:06:27

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: agm002962013).

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 agm002962013
data_agm002962013
_cell_length_a     5.89524
_cell_length_b     5.89524
_cell_length_c     3.48345
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.06337
_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 0.37230 0.87230 0.00000 1.00000
  Be2 Be 0.87230 0.62770 0.00000 1.00000
  Be3 Be 0.62770 0.12770 0.00000 1.00000
  Be4 Be 0.12770 0.37230 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  V1 V 0.15894 0.65894 0.50000 1.00000
  V2 V 0.65894 0.84106 0.50000 1.00000
  V3 V 0.84106 0.34106 0.50000 1.00000
  V4 V 0.34106 0.15894 0.50000 1.00000
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