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BeFe2

Alexandria ALEX

Alex-ID: agm005509038 · Space group: I4_1/amd (#141)

Basic Information

Formula
BeFe2
Alex-ID
agm005509038
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
123.18
ų
Cell a
10.8030
Å
Cell b
10.8030
Å
Cell c
10.8030
Å
α angle
161.78
°
β angle
161.78
°
γ angle
25.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeFe2
Be
4.00 · 33.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.0720
eV/atom
Corrected total energy
-83.4707
eV
Raw total energy
-83.4707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
8.0913
Total magnetisation
16.6693
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Be2Fe Fe

Computed at

2023-03-23 23:19:28

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: agm005509038).

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 agm005509038
data_agm005509038
_cell_length_a     10.80298
_cell_length_b     10.80298
_cell_length_c     10.80298
_cell_angle_alpha  161.78251
_cell_angle_beta   161.78251
_cell_angle_gamma  25.87432
_cell_volume       123.17834
_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 0.91702 0.91702 1.00000 1.00000
  Be2 Be 0.08298 0.08298 0.00000 1.00000
  Be3 Be 0.16702 0.66702 0.50000 1.00000
  Be4 Be 0.33298 0.83298 0.50000 1.00000
  Fe1 Fe 0.74899 0.74899 1.00000 1.00000
  Fe2 Fe 0.25101 0.25101 0.00000 1.00000
  Fe3 Fe 0.99899 0.49899 0.50000 1.00000
  Fe4 Fe 0.50101 0.00101 0.50000 1.00000
  Fe5 Fe 0.58576 0.58576 1.00000 1.00000
  Fe6 Fe 0.41424 0.41424 0.00000 1.00000
  Fe7 Fe 0.83576 0.33576 0.50000 1.00000
  Fe8 Fe 0.66424 0.16424 0.50000 1.00000
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