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BaFe2

Alexandria ALEX

Alex-ID: agm005462495 · Space group: Cmcm (#63)

Basic Information

Formula
BaFe2
Alex-ID
agm005462495
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
158.60
ų
Cell a
10.0111
Å
Cell b
10.0111
Å
Cell c
4.0450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFe2
Ba
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4359
eV/atom
Formation energy
0.4359
eV/atom
Corrected total energy
-35.0808
eV
Raw total energy
-35.0808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
6.0717
Total magnetisation
9.4114
μB

Additional Information

Prototype ID

AB2_298_spg63

Decomposition

Fe Ba

Computed at

2023-03-20 18:53:28.279541

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: agm005462495).

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 agm005462495
data_agm005462495
_cell_length_a     10.01110
_cell_length_b     10.01110
_cell_length_c     4.04496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.96925
_cell_volume       158.60057
_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 0.60635 0.39365 0.75000 1.00000
  Ba2 Ba 0.39365 0.60635 0.25000 1.00000
  Fe1 Fe 0.81573 0.18427 0.75000 1.00000
  Fe2 Fe 0.24993 0.75007 0.75000 1.00000
  Fe3 Fe 0.75007 0.24993 0.25000 1.00000
  Fe4 Fe 0.18427 0.81573 0.25000 1.00000
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