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La8Ge3Br3Cl

Alexandria ALEX

Alex-ID: agm004680751 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La8Ge3Br3Cl
Alex-ID
agm004680751
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
472.60
ų
Cell a
8.7179
Å
Cell b
8.7188
Å
Cell c
8.7682
Å
α angle
119.82
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ge3Br3Cl
La
8.00 · 53.3%
Ge
3.00 · 20.0%
Br
3.00 · 20.0%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-1.1978
eV/atom
Corrected total energy
-77.5115
eV
Raw total energy
-77.5115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
10.3316
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

La2GeBr La2GeCl La3GeBr3 La

Computed at

2023-02-08 12:04:04.378902

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: agm004680751).

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 agm004680751
data_agm004680751
_cell_length_a     8.71791
_cell_length_b     8.71881
_cell_length_c     8.76818
_cell_angle_alpha  119.81503
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99658
_cell_volume       472.60099
_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 0.25767 0.51535 0.27278 1.00000
  La2 La 0.74233 0.48465 0.72722 1.00000
  La3 La 0.75097 0.50195 0.26803 1.00000
  La4 La 0.24903 0.49805 0.73197 1.00000
  La5 La 0.75153 0.01738 0.26797 1.00000
  La6 La 0.24847 0.98262 0.73203 1.00000
  La7 La 0.26584 0.01738 0.26797 1.00000
  La8 La 0.73416 0.98262 0.73203 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
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