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BaFe

Alexandria ALEX

Alex-ID: agm005496708 · Space group: P2_13 (#198)

Basic Information

Formula
BaFe
Alex-ID
agm005496708
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
246.34
ų
Cell a
6.2687
Å
Cell b
6.2687
Å
Cell c
6.2687
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFe
Ba
4.00 · 50.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0215
eV/atom
Formation energy
1.0215
eV/atom
Corrected total energy
-33.3695
eV
Raw total energy
-33.3695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
18.4807
Total magnetisation
9.9196
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Fe Ba

Computed at

2023-03-18 21:47:57.911354

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: agm005496708).

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 agm005496708
data_agm005496708
_cell_length_a     6.26870
_cell_length_b     6.26870
_cell_length_c     6.26870
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.33809
_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 0.08010 0.58010 0.91990 1.00000
  Ba2 Ba 0.41990 0.41990 0.41990 1.00000
  Ba3 Ba 0.91990 0.08010 0.58010 1.00000
  Ba4 Ba 0.58010 0.91990 0.08010 1.00000
  Fe1 Fe 0.40414 0.90414 0.59586 1.00000
  Fe2 Fe 0.09586 0.09586 0.09586 1.00000
  Fe3 Fe 0.59586 0.40414 0.90414 1.00000
  Fe4 Fe 0.90414 0.59586 0.40414 1.00000
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