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BeFe2

Alexandria ALEX

Alex-ID: agm005445022 · Space group: C2/m (#12)

Basic Information

Formula
BeFe2
Alex-ID
agm005445022
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
61.40
ų
Cell a
4.1438
Å
Cell b
4.1438
Å
Cell c
4.9406
Å
α angle
78.55
°
β angle
78.55
°
γ angle
47.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeFe2
Be
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-41.7436
eV
Raw total energy
-41.7436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.3517
Total magnetisation
8.3585
μB

Additional Information

Prototype ID

AB2_48_spg8

Decomposition

Be2Fe Fe

Computed at

2023-03-19 05:55:26.729839

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: agm005445022).

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 agm005445022
data_agm005445022
_cell_length_a     4.14381
_cell_length_b     4.14381
_cell_length_c     4.94062
_cell_angle_alpha  78.55441
_cell_angle_beta   78.55441
_cell_angle_gamma  47.85070
_cell_volume       61.39739
_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 0.97826 0.97826 0.04590 1.00000
  Be2 Be 0.29952 0.29952 0.39852 1.00000
  Fe1 Fe 0.63889 0.63889 0.72223 1.00000
  Fe2 Fe 0.63887 0.63887 0.22223 1.00000
  Fe3 Fe 0.96760 0.96760 0.54129 1.00000
  Fe4 Fe 0.31020 0.31020 0.90316 1.00000
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