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LaMgSe2BrO6

Alexandria ALEX

Alex-ID: agm010888481 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LaMgSe2BrO6
Alex-ID
agm010888481
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
387.04
ų
Cell a
7.2584
Å
Cell b
7.8424
Å
Cell c
8.3067
Å
α angle
76.87
°
β angle
72.94
°
γ angle
59.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMgSe2BrO6
La
2.00 · 9.1%
Mg
2.00 · 9.1%
Se
4.00 · 18.2%
Br
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1965
eV/atom
Corrected total energy
-138.1737
eV
Raw total energy
-129.7462
eV

Electronic Structure

Indirect band gap
3.8229
eV
Direct band gap
3.8606
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

SeBr4 MgSeO3 LaBrO La2(SeO3)3

Computed at

2024-12-04 06:17:36

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: agm010888481).

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 agm010888481
data_agm010888481
_cell_length_a     7.25840
_cell_length_b     7.84237
_cell_length_c     8.30667
_cell_angle_alpha  76.86905
_cell_angle_beta   72.94415
_cell_angle_gamma  59.32052
_cell_volume       387.04240
_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 0.35153 0.82636 0.47046 1.00000
  La2 La 0.64847 0.17364 0.52954 1.00000
  Mg1 Mg 0.73159 0.10876 0.01092 1.00000
  Mg2 Mg 0.26841 0.89124 0.98908 1.00000
  Se1 Se 0.68246 0.48271 0.17113 1.00000
  Se2 Se 0.31754 0.51729 0.82887 1.00000
  Se3 Se 0.04471 0.25271 0.68577 1.00000
  Se4 Se 0.95529 0.74729 0.31423 1.00000
  Br1 Br 0.72843 0.84540 0.84060 1.00000
  Br2 Br 0.27157 0.15460 0.15940 1.00000
  O1 O 0.58093 0.32001 0.82587 1.00000
  O2 O 0.31287 0.51218 0.62254 1.00000
  O3 O 0.67450 0.87819 0.38527 1.00000
  O4 O 0.41907 0.67999 0.17413 1.00000
  O5 O 0.01353 0.87954 0.41395 1.00000
  O6 O 0.98420 0.85554 0.10845 1.00000
  O7 O 0.64187 0.27509 0.20809 1.00000
  O8 O 0.68713 0.48782 0.37746 1.00000
  O9 O 0.35813 0.72491 0.79191 1.00000
  O10 O 0.32550 0.12181 0.61473 1.00000
  O11 O 0.01580 0.14446 0.89155 1.00000
  O12 O 0.98647 0.12046 0.58605 1.00000
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