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BaFeRe2

Alexandria ALEX

Alex-ID: agm002829498 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaFeRe2
Alex-ID
agm002829498
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
203.53
ų
Cell a
5.0137
Å
Cell b
5.0137
Å
Cell c
8.8389
Å
α angle
73.52
°
β angle
73.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFeRe2
Re
4.00 · 50.0%
Ba
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2059
eV/atom
Formation energy
1.1878
eV/atom
Corrected total energy
-61.0612
eV
Raw total energy
-61.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
13.3117
Total magnetisation
1.9094
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Fe7Re6 Ba Re

Computed at

2016-12-20 15:20:07

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: agm002829498).

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 agm002829498
data_agm002829498
_cell_length_a     5.01368
_cell_length_b     5.01368
_cell_length_c     8.83886
_cell_angle_alpha  73.52389
_cell_angle_beta   73.52389
_cell_angle_gamma  90.00000
_cell_volume       203.52735
_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
  Re1 Re 0.37505 0.12500 0.25000 1.00000
  Re2 Re 0.37495 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.62495 0.75000 1.00000
  Re4 Re 0.87500 0.62505 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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