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LaZnSe2BrO6

Alexandria ALEX

Alex-ID: agm010903092 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LaZnSe2BrO6
Alex-ID
agm010903092
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
388.18
ų
Cell a
7.7157
Å
Cell b
7.3271
Å
Cell c
8.2632
Å
α angle
73.26
°
β angle
78.28
°
γ angle
60.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZnSe2BrO6
La
2.00 · 9.1%
Zn
2.00 · 9.1%
Se
4.00 · 18.2%
Br
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.9432
eV/atom
Corrected total energy
-131.9675
eV
Raw total energy
-123.5400
eV

Electronic Structure

Indirect band gap
3.7303
eV
Direct band gap
3.7752
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

ZnSeO3 La2(SeO3)3 ZnBr2

Computed at

2024-11-02 17:11:16.679978

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: agm010903092).

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 agm010903092
data_agm010903092
_cell_length_a     7.71572
_cell_length_b     7.32712
_cell_length_c     8.26323
_cell_angle_alpha  73.25900
_cell_angle_beta   78.27855
_cell_angle_gamma  60.46738
_cell_volume       388.18113
_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 0.17252 0.65297 0.52911 1.00000
  La2 La 0.82748 0.34703 0.47089 1.00000
  Zn1 Zn 0.90041 0.25818 0.00043 1.00000
  Zn2 Zn 0.09959 0.74182 0.99957 1.00000
  Se1 Se 0.52072 0.32723 0.83241 1.00000
  Se2 Se 0.47928 0.67277 0.16759 1.00000
  Se3 Se 0.74285 0.94799 0.31543 1.00000
  Se4 Se 0.25715 0.05201 0.68457 1.00000
  Br1 Br 0.14819 0.26055 0.15589 1.00000
  Br2 Br 0.85181 0.73945 0.84411 1.00000
  O1 O 0.67269 0.41173 0.18062 1.00000
  O2 O 0.48521 0.68353 0.37324 1.00000
  O3 O 0.12377 0.32792 0.61271 1.00000
  O4 O 0.32731 0.58827 0.81938 1.00000
  O5 O 0.12770 0.99035 0.57916 1.00000
  O6 O 0.15147 0.01528 0.89028 1.00000
  O7 O 0.73477 0.36316 0.79472 1.00000
  O8 O 0.51479 0.31647 0.62676 1.00000
  O9 O 0.26523 0.63684 0.20528 1.00000
  O10 O 0.87623 0.67208 0.38729 1.00000
  O11 O 0.84853 0.98472 0.10972 1.00000
  O12 O 0.87230 0.00965 0.42084 1.00000
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