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BaFe

Alexandria ALEX

Alex-ID: agm005447930 · Space group: Cm (#8)

Basic Information

Formula
BaFe
Alex-ID
agm005447930
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
197.22
ų
Cell a
6.5332
Å
Cell b
6.5332
Å
Cell c
7.8977
Å
α angle
80.56
°
β angle
80.56
°
γ angle
36.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFe
Ba
3.00 · 50.0%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4587
eV/atom
Formation energy
0.4587
eV/atom
Corrected total energy
-28.4043
eV
Raw total energy
-28.4043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
5.7003
Total magnetisation
7.3178
μB

Additional Information

Prototype ID

AB_1532_spg8

Decomposition

Fe Ba

Computed at

2023-03-20 19:39:56.552601

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: agm005447930).

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 agm005447930
data_agm005447930
_cell_length_a     6.53323
_cell_length_b     6.53323
_cell_length_c     7.89771
_cell_angle_alpha  80.55846
_cell_angle_beta   80.55846
_cell_angle_gamma  36.43897
_cell_volume       197.21659
_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
  Ba1 Ba 0.10285 0.10285 0.82410 1.00000
  Ba2 Ba 0.32331 0.32331 0.13185 1.00000
  Ba3 Ba 0.39360 0.39360 0.55487 1.00000
  Fe1 Fe 0.59829 0.59829 0.19403 1.00000
  Fe2 Fe 0.08181 0.08181 0.35703 1.00000
  Fe3 Fe 0.66681 0.66681 0.43811 1.00000
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