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La4Ge2Br5

Alexandria ALEX

Alex-ID: agm005681429 · Space group: P-1 (#2)

Basic Information

Formula
La4Ge2Br5
Alex-ID
agm005681429
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
434.09
ų
Cell a
4.7091
Å
Cell b
10.3136
Å
Cell c
9.6008
Å
α angle
105.72
°
β angle
104.12
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ge2Br5
La
4.00 · 36.4%
Ge
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2389
eV/atom
Formation energy
-1.3507
eV/atom
Corrected total energy
-52.1665
eV
Raw total energy
-52.1665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_363_spg12

Decomposition

La3Ge3Br2 La2GeBr2 LaBr3

Computed at

2023-06-21 16:13:03.899659

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: agm005681429).

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 agm005681429
data_agm005681429
_cell_length_a     4.70910
_cell_length_b     10.31363
_cell_length_c     9.60078
_cell_angle_alpha  105.71513
_cell_angle_beta   104.11509
_cell_angle_gamma  90.21531
_cell_volume       434.08921
_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 0.64392 0.57086 0.29271 1.00000
  La2 La 0.00732 0.79132 0.01972 1.00000
  La3 La 0.35608 0.42914 0.70729 1.00000
  La4 La 0.99268 0.20868 0.98028 1.00000
  Ge1 Ge 0.49563 0.62477 0.00025 1.00000
  Ge2 Ge 0.50438 0.37523 0.99975 1.00000
  Br1 Br 0.17490 0.77831 0.35348 1.00000
  Br2 Br 0.82510 0.22169 0.64652 1.00000
  Br3 Br 0.17065 0.37850 0.34481 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.82935 0.62150 0.65519 1.00000
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