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Ba2AlH8Se2Br(O6F)2

Alexandria ALEX

Alex-ID: agm006252149 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ba2AlH8Se2Br(O6F)2
Alex-ID
agm006252149
Elements
7
Sites
28
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
404.18
ų
Cell a
9.0232
Å
Cell b
9.0232
Å
Cell c
9.0232
Å
α angle
131.44
°
β angle
131.44
°
γ angle
71.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlH8Se2Br(O6F)2
Ba
2.00 · 7.1%
Al
1.00 · 3.6%
H
8.00 · 28.6%
Se
2.00 · 7.1%
Br
1.00 · 3.6%
O
12.00 · 42.9%
F
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-1.9381
eV/atom
Corrected total energy
-158.7684
eV
Raw total energy
-150.3409
eV

Electronic Structure

Indirect band gap
3.2501
eV
Direct band gap
3.2573
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1397
μB

Additional Information

Prototype ID

ABC2D2E2F8G12_0_spg87

Decomposition

BaBrF BaAlF5 AlHO2 Al2H12(SeO5)3 BaSeO4 H2O Br

Computed at

2024-11-01 21:54:15.665073

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: agm006252149).

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 agm006252149
data_agm006252149
_cell_length_a     9.02325
_cell_length_b     9.02325
_cell_length_c     9.02325
_cell_angle_alpha  131.44362
_cell_angle_beta   131.44362
_cell_angle_gamma  71.10921
_cell_volume       404.18169
_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 0.71214 0.71214 0.00000 1.00000
  Ba2 Ba 0.28786 0.28786 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95966 0.73720 0.58575 1.00000
  H2 H 0.15145 0.37391 0.41425 1.00000
  H3 H 0.73720 0.15145 0.77755 1.00000
  H4 H 0.37391 0.95966 0.22245 1.00000
  H5 H 0.04034 0.26280 0.41425 1.00000
  H6 H 0.84855 0.62609 0.58575 1.00000
  H7 H 0.26280 0.84855 0.22245 1.00000
  H8 H 0.62609 0.04034 0.77755 1.00000
  Se1 Se 0.25000 0.75000 0.50000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  O1 O 0.32609 0.56581 0.52429 1.00000
  O2 O 0.04152 0.80180 0.47571 1.00000
  O3 O 0.56581 0.04152 0.23972 1.00000
  O4 O 0.80180 0.32609 0.76028 1.00000
  O5 O 0.67391 0.43419 0.47571 1.00000
  O6 O 0.95848 0.19820 0.52429 1.00000
  O7 O 0.43419 0.95848 0.76028 1.00000
  O8 O 0.19820 0.67391 0.23972 1.00000
  O9 O 0.95172 0.73988 0.69160 1.00000
  O10 O 0.04828 0.26012 0.30840 1.00000
  O11 O 0.73988 0.04828 0.78815 1.00000
  O12 O 0.26012 0.95172 0.21185 1.00000
  F1 F 0.88235 0.88235 0.00000 1.00000
  F2 F 0.11765 0.11765 0.00000 1.00000
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