Navigation

HEAS Data Platform · Materials Science Database

Be2Fe

Alexandria ALEX

Alex-ID: agm005463338 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Be2Fe
Alex-ID
agm005463338
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
52.09
ų
Cell a
5.8075
Å
Cell b
5.8075
Å
Cell c
3.6691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Fe
Be
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-0.1349
eV/atom
Corrected total energy
-32.6398
eV
Raw total energy
-32.6398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
3.4499
Total magnetisation
2.3124
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Be2Fe

Computed at

2023-03-18 06:59:15.871205

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: agm005463338).

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 agm005463338
data_agm005463338
_cell_length_a     5.80754
_cell_length_b     5.80754
_cell_length_c     3.66915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.10477
_cell_volume       52.09430
_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 0.76178 0.23822 0.75000 1.00000
  Be2 Be 0.42373 0.57627 0.75000 1.00000
  Be3 Be 0.23822 0.76178 0.25000 1.00000
  Be4 Be 0.57627 0.42373 0.25000 1.00000
  Fe1 Fe 0.09190 0.90810 0.75000 1.00000
  Fe2 Fe 0.90810 0.09190 0.25000 1.00000
Get direct link