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Be2VFe5Mo2

Alexandria ALEX

Alex-ID: agm005143764 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be2VFe5Mo2
Alex-ID
agm005143764
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
219.16
ų
Cell a
2.8717
Å
Cell b
8.7361
Å
Cell c
8.7361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2VFe5Mo2
Be
4.00 · 20.0%
V
2.00 · 10.0%
Fe
10.00 · 50.0%
Mo
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.0890
eV/atom
Corrected total energy
-162.8742
eV
Raw total energy
-162.8742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.8918
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

VFe7 VMo6 Be2Mo BeV2Fe3

Computed at

2022-07-14 15:56:46.866589

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: agm005143764).

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 agm005143764
data_agm005143764
_cell_length_a     2.87166
_cell_length_b     8.73611
_cell_length_c     8.73611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.16428
_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 0.12229 0.62229 1.00000
  Be2 Be 0.00000 0.87771 0.37771 1.00000
  Be3 Be 0.00000 0.62229 0.87771 1.00000
  Be4 Be 0.00000 0.37771 0.12229 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.20872 0.06661 1.00000
  Fe2 Fe 0.50000 0.79128 0.93339 1.00000
  Fe3 Fe 0.50000 0.06661 0.79128 1.00000
  Fe4 Fe 0.50000 0.70872 0.43339 1.00000
  Fe5 Fe 0.50000 0.93339 0.20872 1.00000
  Fe6 Fe 0.50000 0.29128 0.56661 1.00000
  Fe7 Fe 0.50000 0.56661 0.70872 1.00000
  Fe8 Fe 0.50000 0.43339 0.29128 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.67503 0.17503 1.00000
  Mo2 Mo 0.00000 0.32497 0.82497 1.00000
  Mo3 Mo 0.00000 0.17503 0.32497 1.00000
  Mo4 Mo 0.00000 0.82497 0.67503 1.00000
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