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Ba2Fe3

Alexandria ALEX

Alex-ID: agm005505835 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba2Fe3
Alex-ID
agm005505835
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
246.03
ų
Cell a
9.2813
Å
Cell b
8.5897
Å
Cell c
5.7706
Å
α angle
77.81
°
β angle
64.77
°
γ angle
37.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Fe3
Ba
4.00 · 40.0%
Fe
6.00 · 60.0%

Energy & Stability

Energy above hull
0.6277
eV/atom
Formation energy
0.6277
eV/atom
Corrected total energy
-52.1903
eV
Raw total energy
-52.1903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
14.3472
Total magnetisation
12.7740
μB

Additional Information

Prototype ID

A2B3_134_spg43

Decomposition

Fe Ba

Computed at

2023-03-20 06:01:44.150986

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: agm005505835).

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 agm005505835
data_agm005505835
_cell_length_a     9.28128
_cell_length_b     8.58968
_cell_length_c     5.77056
_cell_angle_alpha  77.80583
_cell_angle_beta   64.76981
_cell_angle_gamma  37.42436
_cell_volume       246.03335
_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 0.81294 0.28512 0.52677 1.00000
  Ba2 Ba 0.37517 0.52677 0.28512 1.00000
  Ba3 Ba 0.96488 0.43706 0.87483 1.00000
  Ba4 Ba 0.72323 0.87483 0.43706 1.00000
  Fe1 Fe 0.36822 0.88594 0.45015 1.00000
  Fe2 Fe 0.29569 0.45015 0.88594 1.00000
  Fe3 Fe 0.36406 0.88178 0.95431 1.00000
  Fe4 Fe 0.79985 0.95431 0.88178 1.00000
  Fe5 Fe 0.14798 0.85202 0.85202 1.00000
  Fe6 Fe 0.39798 0.10202 0.10202 1.00000
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