Navigation

HEAS Data Platform · Materials Science Database

Be2VFe3

Alexandria ALEX

Alex-ID: agm042847992 · Space group: P-3m1 (#164)

Basic Information

Formula
Be2VFe3
Alex-ID
agm042847992
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
119.64
ų
Cell a
3.8375
Å
Cell b
3.8375
Å
Cell c
9.3810
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2VFe3
Be
4.00 · 33.3%
V
2.00 · 16.7%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.1937
eV/atom
Corrected total energy
-86.2420
eV
Raw total energy
-86.2420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
11.3164
Total magnetisation
4.3967
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

VFe7 BeV2Fe3 Be2Fe

Computed at

2025-04-13 12:53:04

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: agm042847992).

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 agm042847992
data_agm042847992
_cell_length_a     3.83752
_cell_length_b     3.83752
_cell_length_c     9.38102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       119.64133
_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 0.50000 1.00000
  Be2 Be 0.33333 0.66667 0.17190 1.00000
  Be3 Be 0.66667 0.33333 0.82810 1.00000
  Be4 Be 0.00000 0.00000 0.00000 1.00000
  V1 V 0.33333 0.66667 0.66995 1.00000
  V2 V 0.66667 0.33333 0.33005 1.00000
  Fe1 Fe 0.33333 0.66667 0.41672 1.00000
  Fe2 Fe 0.66667 0.33333 0.07160 1.00000
  Fe3 Fe 0.00000 0.00000 0.76102 1.00000
  Fe4 Fe 0.00000 0.00000 0.23898 1.00000
  Fe5 Fe 0.33333 0.66667 0.92840 1.00000
  Fe6 Fe 0.66667 0.33333 0.58328 1.00000
Get direct link