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LaBr3O7

Alexandria ALEX

Alex-ID: agm005260004 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LaBr3O7
Alex-ID
agm005260004
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
464.18
ų
Cell a
6.8991
Å
Cell b
7.9204
Å
Cell c
8.6583
Å
α angle
95.61
°
β angle
80.37
°
γ angle
91.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBr3O7
La
2.00 · 9.1%
Br
6.00 · 27.3%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.9902
eV/atom
Corrected total energy
-111.0918
eV
Raw total energy
-101.2597
eV

Electronic Structure

Indirect band gap
0.0625
eV
Direct band gap
0.1526
eV
DOS at Fermi level
5.9623
Total magnetisation
3.8820
μB

Additional Information

Prototype ID

AB3C7_414_spg2

Decomposition

Br2O LaBrO La(BrO3)3

Computed at

2024-10-09 22:15:01

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: agm005260004).

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 agm005260004
data_agm005260004
_cell_length_a     6.89913
_cell_length_b     7.92042
_cell_length_c     8.65827
_cell_angle_alpha  95.60795
_cell_angle_beta   80.36506
_cell_angle_gamma  91.64838
_cell_volume       464.17935
_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
  La1 La 0.20063 0.68422 0.27960 1.00000
  La2 La 0.79937 0.31578 0.72040 1.00000
  Br1 Br 0.68171 0.44075 0.19371 1.00000
  Br2 Br 0.31829 0.55925 0.80629 1.00000
  Br3 Br 0.74953 0.88994 0.31394 1.00000
  Br4 Br 0.25047 0.11006 0.68606 1.00000
  Br5 Br 0.16162 0.20105 0.33232 1.00000
  Br6 Br 0.83838 0.79895 0.66768 1.00000
  O1 O 0.41137 0.00709 0.02621 1.00000
  O2 O 0.58863 0.99291 0.97379 1.00000
  O3 O 0.49746 0.79338 0.31421 1.00000
  O4 O 0.50254 0.20662 0.68579 1.00000
  O5 O 0.32832 0.63985 0.99572 1.00000
  O6 O 0.67168 0.36015 0.00428 1.00000
  O7 O 0.29700 0.40125 0.32180 1.00000
  O8 O 0.70300 0.59875 0.67820 1.00000
  O9 O 0.04292 0.95833 0.29801 1.00000
  O10 O 0.95708 0.04167 0.70199 1.00000
  O11 O 0.90686 0.53649 0.19745 1.00000
  O12 O 0.09314 0.46351 0.80255 1.00000
  O13 O 0.05648 0.72521 0.55886 1.00000
  O14 O 0.94352 0.27479 0.44114 1.00000
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