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Be3VFe4

Alexandria ALEX

Alex-ID: agm006074101 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Be3VFe4
Alex-ID
agm006074101
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
156.10
ų
Cell a
3.8198
Å
Cell b
5.3484
Å
Cell c
7.6408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3VFe4
Be
6.00 · 37.5%
Fe
8.00 · 50.0%
V
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.1799
eV/atom
Corrected total energy
-111.1749
eV
Raw total energy
-111.1749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.3607
Total magnetisation
7.9731
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

VFe7 BeV2Fe3 Be2Fe

Computed at

2023-09-14 17:54:10.655699

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: agm006074101).

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 agm006074101
data_agm006074101
_cell_length_a     3.81984
_cell_length_b     5.34837
_cell_length_c     7.64082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.10140
_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 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.50000 1.00000
  Be3 Be 0.50004 0.00000 0.75000 1.00000
  Be4 Be 0.49996 0.00000 0.25000 1.00000
  Be5 Be 0.50009 0.50000 0.75000 1.00000
  Be6 Be 0.49991 0.50000 0.25000 1.00000
  Fe1 Fe 0.50000 0.76786 0.00000 1.00000
  Fe2 Fe 0.50000 0.76786 0.50000 1.00000
  Fe3 Fe 0.50000 0.23214 0.00000 1.00000
  Fe4 Fe 0.50000 0.23214 0.50000 1.00000
  Fe5 Fe 0.00010 0.76786 0.75000 1.00000
  Fe6 Fe 0.99990 0.76786 0.25000 1.00000
  Fe7 Fe 0.99990 0.23214 0.25000 1.00000
  Fe8 Fe 0.00010 0.23214 0.75000 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
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