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Be8Fe

Alexandria ALEX

Alex-ID: agm005548522 · Space group: I4/mmm (#139)

Basic Information

Formula
Be8Fe
Alex-ID
agm005548522
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
74.00
ų
Cell a
3.1938
Å
Cell b
5.0715
Å
Cell c
5.0715
Å
α angle
84.31
°
β angle
71.65
°
γ angle
71.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be8Fe
Be
8.00 · 88.9%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.0362
eV/atom
Corrected total energy
-38.5980
eV
Raw total energy
-38.5980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.5169
Total magnetisation
1.2164
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Be24Fe5 Be

Computed at

2023-05-29 10:39:50.364452

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: agm005548522).

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 agm005548522
data_agm005548522
_cell_length_a     3.19381
_cell_length_b     5.07149
_cell_length_c     5.07149
_cell_angle_alpha  84.30985
_cell_angle_beta   71.64649
_cell_angle_gamma  71.64649
_cell_volume       74.00030
_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 0.67033 1.00000 0.65935 1.00000
  Be2 Be 0.32967 0.00000 0.34065 1.00000
  Be3 Be 1.00000 0.33833 0.66167 1.00000
  Be4 Be 0.32967 0.34065 0.00000 1.00000
  Be5 Be 0.66167 0.33833 0.33833 1.00000
  Be6 Be 0.67033 0.65935 1.00000 1.00000
  Be7 Be 0.00000 0.66167 0.33833 1.00000
  Be8 Be 0.33833 0.66167 0.66167 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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