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LaV2BrO9

Alexandria ALEX

Alex-ID: agm021594637 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
LaV2BrO9
Alex-ID
agm021594637
Elements
4
Sites
52
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
769.48
ų
Cell a
7.1998
Å
Cell b
7.3389
Å
Cell c
14.5627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaV2BrO9
La
4.00 · 7.7%
V
8.00 · 15.4%
Br
4.00 · 7.7%
O
36.00 · 69.2%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-2.1784
eV/atom
Corrected total energy
-391.1222
eV
Raw total energy
-352.3837
eV

Electronic Structure

Indirect band gap
2.7770
eV
Direct band gap
2.8230
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D9_15_spg57

Decomposition

LaV3O9 Br2O LaVO4 BrO4

Computed at

2024-12-14 07:31:48

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: agm021594637).

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 agm021594637
data_agm021594637
_cell_length_a     7.19985
_cell_length_b     7.33893
_cell_length_c     14.56272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       769.48234
_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 0.84208 0.75000 0.44664 1.00000
  La2 La 0.15792 0.25000 0.55336 1.00000
  La3 La 0.84208 0.25000 0.05336 1.00000
  La4 La 0.15792 0.75000 0.94664 1.00000
  V1 V 0.53763 0.00000 0.25000 1.00000
  V2 V 0.46237 0.50000 0.75000 1.00000
  V3 V 0.46237 0.00000 0.75000 1.00000
  V4 V 0.53763 0.50000 0.25000 1.00000
  V5 V 0.18744 0.75000 0.22817 1.00000
  V6 V 0.81256 0.25000 0.77183 1.00000
  V7 V 0.18744 0.25000 0.27183 1.00000
  V8 V 0.81256 0.75000 0.72817 1.00000
  Br1 Br 0.28778 0.75000 0.54433 1.00000
  Br2 Br 0.71222 0.25000 0.45567 1.00000
  Br3 Br 0.28778 0.25000 0.95567 1.00000
  Br4 Br 0.71222 0.75000 0.04433 1.00000
  O1 O 0.17392 0.92291 0.48840 1.00000
  O2 O 0.82608 0.42291 0.51160 1.00000
  O3 O 0.17392 0.07709 0.01160 1.00000
  O4 O 0.82608 0.57709 0.98840 1.00000
  O5 O 0.82608 0.07709 0.51160 1.00000
  O6 O 0.17392 0.57709 0.48840 1.00000
  O7 O 0.82608 0.92291 0.98840 1.00000
  O8 O 0.17392 0.42291 0.01160 1.00000
  O9 O 0.50187 0.75000 0.50242 1.00000
  O10 O 0.49813 0.25000 0.49758 1.00000
  O11 O 0.50187 0.25000 0.99758 1.00000
  O12 O 0.49813 0.75000 0.00242 1.00000
  O13 O 0.67079 0.96007 0.34333 1.00000
  O14 O 0.32921 0.46007 0.65667 1.00000
  O15 O 0.67079 0.03993 0.15667 1.00000
  O16 O 0.32921 0.53993 0.84333 1.00000
  O17 O 0.32921 0.03993 0.65667 1.00000
  O18 O 0.67079 0.53993 0.34333 1.00000
  O19 O 0.32921 0.96007 0.84333 1.00000
  O20 O 0.67079 0.46007 0.15667 1.00000
  O21 O 0.46798 0.75000 0.22532 1.00000
  O22 O 0.53202 0.25000 0.77468 1.00000
  O23 O 0.46798 0.25000 0.27468 1.00000
  O24 O 0.53202 0.75000 0.72532 1.00000
  O25 O 0.26380 0.00000 0.25000 1.00000
  O26 O 0.73620 0.50000 0.75000 1.00000
  O27 O 0.73620 0.00000 0.75000 1.00000
  O28 O 0.26380 0.50000 0.25000 1.00000
  O29 O 0.01314 0.75000 0.30547 1.00000
  O30 O 0.98686 0.25000 0.69453 1.00000
  O31 O 0.01314 0.25000 0.19453 1.00000
  O32 O 0.98686 0.75000 0.80547 1.00000
  O33 O 0.90102 0.75000 0.62158 1.00000
  O34 O 0.09898 0.25000 0.37842 1.00000
  O35 O 0.90102 0.25000 0.87842 1.00000
  O36 O 0.09898 0.75000 0.12158 1.00000
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