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Ba2FeTe2(BrO3)2

Alexandria ALEX

Alex-ID: agm010709643 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba2FeTe2(BrO3)2
Alex-ID
agm010709643
Elements
5
Sites
26
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
543.27
ų
Cell a
7.0607
Å
Cell b
5.7069
Å
Cell c
14.7543
Å
α angle
66.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2FeTe2(BrO3)2
Ba
4.00 · 15.4%
Fe
2.00 · 7.7%
Te
4.00 · 15.4%
Br
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-2.0568
eV/atom
Corrected total energy
-156.8494
eV
Raw total energy
-142.9559
eV

Electronic Structure

Indirect band gap
3.2432
eV
Direct band gap
3.2594
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0169
μB

Additional Information

Prototype ID

AB2C2D2E6_2_spg58

Decomposition

Fe2Te3O8 Ba3Te2(BrO3)2 BaBr2 Fe2O3 Te

Computed at

2024-08-24 23:57:00.930350

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: agm010709643).

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 agm010709643
data_agm010709643
_cell_length_a     7.06073
_cell_length_b     5.70693
_cell_length_c     14.75432
_cell_angle_alpha  66.03330
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       543.26748
_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 0.26839 0.76998 0.76448 1.00000
  Ba2 Ba 0.73161 0.23002 0.23552 1.00000
  Ba3 Ba 0.76839 0.23002 0.73552 1.00000
  Ba4 Ba 0.23161 0.76998 0.26448 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.75281 0.55053 0.93431 1.00000
  Te2 Te 0.74719 0.55053 0.43431 1.00000
  Te3 Te 0.25281 0.44947 0.56569 1.00000
  Te4 Te 0.24719 0.44947 0.06569 1.00000
  Br1 Br 0.33830 0.15130 0.39561 1.00000
  Br2 Br 0.66170 0.84870 0.60439 1.00000
  Br3 Br 0.83830 0.84870 0.10439 1.00000
  Br4 Br 0.16170 0.15130 0.89561 1.00000
  O1 O 0.87588 0.32449 0.38904 1.00000
  O2 O 0.12412 0.67551 0.61096 1.00000
  O3 O 0.62412 0.32449 0.88904 1.00000
  O4 O 0.37588 0.67551 0.11096 1.00000
  O5 O 0.55434 0.79928 0.90240 1.00000
  O6 O 0.94566 0.79928 0.40240 1.00000
  O7 O 0.05434 0.20072 0.59760 1.00000
  O8 O 0.44566 0.20072 0.09760 1.00000
  O9 O 0.59606 0.73069 0.32300 1.00000
  O10 O 0.09606 0.26931 0.17700 1.00000
  O11 O 0.90394 0.73069 0.82300 1.00000
  O12 O 0.40394 0.26931 0.67700 1.00000
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