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La(AgBr2)3

Alexandria ALEX

Alex-ID: agm005992631 · Space group: C2/m (#12)

Basic Information

Formula
La(AgBr2)3
Alex-ID
agm005992631
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.70
ų
Cell a
8.3399
Å
Cell b
8.3401
Å
Cell c
8.3461
Å
α angle
60.38
°
β angle
57.85
°
γ angle
57.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(AgBr2)3
La
1.00 · 10.0%
Ag
3.00 · 30.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.9324
eV/atom
Corrected total energy
-32.8428
eV
Raw total energy
-32.8428
eV

Electronic Structure

Indirect band gap
2.6768
eV
Direct band gap
2.6768
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_853_spg12

Decomposition

AgBr LaBr3

Computed at

2023-09-07 10:24:39

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: agm005992631).

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 agm005992631
data_agm005992631
_cell_length_a     8.33987
_cell_length_b     8.34013
_cell_length_c     8.34614
_cell_angle_alpha  60.37747
_cell_angle_beta   57.85398
_cell_angle_gamma  57.85148
_cell_volume       397.69647
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.72217 0.77567 0.27314 1.00000
  Br2 Br 0.27783 0.22433 0.72686 1.00000
  Br3 Br 0.72547 0.27628 0.77248 1.00000
  Br4 Br 0.27453 0.72372 0.22752 1.00000
  Br5 Br 0.21690 0.74615 0.74530 1.00000
  Br6 Br 0.78310 0.25385 0.25470 1.00000
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