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La2GeBr8

Alexandria ALEX

Alex-ID: agm042995991 · Space group: C2/m (#12)

Basic Information

Formula
La2GeBr8
Alex-ID
agm042995991
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.30
ų
Cell a
11.6638
Å
Cell b
11.6638
Å
Cell c
8.4680
Å
α angle
79.52
°
β angle
100.48
°
γ angle
159.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2GeBr8
La
2.00 · 18.2%
Ge
1.00 · 9.1%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.5977
eV/atom
Corrected total energy
-45.4296
eV
Raw total energy
-45.4296
eV

Electronic Structure

Indirect band gap
2.5870
eV
Direct band gap
2.5924
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_375_spg12

Decomposition

GeBr2 LaBr3

Computed at

2025-03-25 07:30:47

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: agm042995991).

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 agm042995991
data_agm042995991
_cell_length_a     11.66383
_cell_length_b     11.66383
_cell_length_c     8.46800
_cell_angle_alpha  79.51570
_cell_angle_beta   100.48430
_cell_angle_gamma  159.13112
_cell_volume       403.30161
_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 0.84434 0.15566 0.67016 1.00000
  La2 La 0.15566 0.84434 0.32984 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.38677 0.61323 0.47734 1.00000
  Br2 Br 0.62531 0.37469 0.05321 1.00000
  Br3 Br 0.75461 0.24539 0.32724 1.00000
  Br4 Br 0.98501 0.01499 0.77100 1.00000
  Br5 Br 0.24539 0.75461 0.67276 1.00000
  Br6 Br 0.37469 0.62531 0.94679 1.00000
  Br7 Br 0.61323 0.38677 0.52266 1.00000
  Br8 Br 0.01499 0.98501 0.22900 1.00000
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