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BeGaFe14

Alexandria ALEX

Alex-ID: agm005772429 · Space group: P4/mmm (#123)

Basic Information

Formula
BeGaFe14
Alex-ID
agm005772429
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.78
ų
Cell a
5.0014
Å
Cell b
5.0014
Å
Cell c
7.0672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeGaFe14
Be
1.00 · 6.3%
Ga
1.00 · 6.3%
Fe
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-124.8122
eV
Raw total energy
-124.8122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4736
Total magnetisation
16.3226
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

GaFe3 Fe Be2Fe

Computed at

2023-07-18 14:24:50.834896

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: agm005772429).

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 agm005772429
data_agm005772429
_cell_length_a     5.00143
_cell_length_b     5.00143
_cell_length_c     7.06723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99253
_cell_volume       176.78157
_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 0.87500 0.87500 0.50000 1.00000
  Ga1 Ga 0.37500 0.37500 0.50000 1.00000
  Fe1 Fe 0.87500 0.87500 0.00000 1.00000
  Fe2 Fe 0.37500 0.37500 0.00000 1.00000
  Fe3 Fe 0.87500 0.37501 0.50000 1.00000
  Fe4 Fe 0.87500 0.37500 0.00000 1.00000
  Fe5 Fe 0.37501 0.87500 0.50000 1.00000
  Fe6 Fe 0.37500 0.87500 0.00000 1.00000
  Fe7 Fe 0.62906 0.12094 0.24674 1.00000
  Fe8 Fe 0.62906 0.12094 0.75326 1.00000
  Fe9 Fe 0.12094 0.62906 0.24674 1.00000
  Fe10 Fe 0.12094 0.62906 0.75326 1.00000
  Fe11 Fe 0.62909 0.62909 0.24674 1.00000
  Fe12 Fe 0.62909 0.62909 0.75326 1.00000
  Fe13 Fe 0.12091 0.12091 0.24675 1.00000
  Fe14 Fe 0.12091 0.12091 0.75325 1.00000
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