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FeSb2Br

Alexandria ALEX

Alex-ID: agm002829554 · Space group: I-42d (#122)

Basic Information

Formula
FeSb2Br
Alex-ID
agm002829554
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
246.01
ų
Cell a
6.3631
Å
Cell b
6.3631
Å
Cell c
7.5606
Å
α angle
65.11
°
β angle
65.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSb2Br
Sb
4.00 · 50.0%
Fe
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4685
eV/atom
Formation energy
0.2465
eV/atom
Corrected total energy
-34.7884
eV
Raw total energy
-34.7884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7665
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

FeSb2 SbBr3 Fe

Computed at

2016-03-19 03:16:30

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: agm002829554).

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 agm002829554
data_agm002829554
_cell_length_a     6.36310
_cell_length_b     6.36310
_cell_length_c     7.56061
_cell_angle_alpha  65.11453
_cell_angle_beta   65.11453
_cell_angle_gamma  90.00000
_cell_volume       246.01275
_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
  Sb1 Sb 0.50914 0.12500 0.25000 1.00000
  Sb2 Sb 0.24086 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.49086 0.75000 1.00000
  Sb4 Sb 0.87500 0.75914 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
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