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La6Ge7Br3

Alexandria ALEX

Alex-ID: agm008106947 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
La6Ge7Br3
Alex-ID
agm008106947
Elements
3
Sites
32
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
877.16
ų
Cell a
4.2676
Å
Cell b
12.0056
Å
Cell c
17.1203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ge7Br3
La
12.00 · 37.5%
Ge
14.00 · 43.8%
Br
6.00 · 18.8%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.1269
eV/atom
Corrected total energy
-169.8696
eV
Raw total energy
-169.8696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B6C7_0_spg59

Decomposition

La3Ge5 La3Ge3Br2

Computed at

2024-12-10 21:23:21

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: agm008106947).

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 agm008106947
data_agm008106947
_cell_length_a     4.26760
_cell_length_b     12.00561
_cell_length_c     17.12030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       877.16059
_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 0.15907 0.50000 1.00000
  La2 La 0.50000 0.84093 0.00000 1.00000
  La3 La 0.00000 0.14197 0.75701 1.00000
  La4 La 0.50000 0.85803 0.74299 1.00000
  La5 La 0.00000 0.14197 0.24299 1.00000
  La6 La 0.50000 0.85803 0.25701 1.00000
  La7 La 0.00000 0.44074 0.87989 1.00000
  La8 La 0.50000 0.55926 0.62011 1.00000
  La9 La 0.00000 0.44074 0.12011 1.00000
  La10 La 0.50000 0.55926 0.37989 1.00000
  La11 La 0.00000 0.14619 0.00000 1.00000
  La12 La 0.50000 0.85381 0.50000 1.00000
  Ge1 Ge 0.50000 0.36198 0.00000 1.00000
  Ge2 Ge 0.00000 0.63802 0.50000 1.00000
  Ge3 Ge 0.00000 0.92043 0.87674 1.00000
  Ge4 Ge 0.50000 0.07957 0.62326 1.00000
  Ge5 Ge 0.00000 0.92043 0.12326 1.00000
  Ge6 Ge 0.50000 0.07957 0.37674 1.00000
  Ge7 Ge 0.50000 0.25557 0.86956 1.00000
  Ge8 Ge 0.00000 0.74443 0.63044 1.00000
  Ge9 Ge 0.50000 0.25557 0.13044 1.00000
  Ge10 Ge 0.00000 0.74443 0.36956 1.00000
  Ge11 Ge 0.50000 0.04236 0.87665 1.00000
  Ge12 Ge 0.00000 0.95764 0.62335 1.00000
  Ge13 Ge 0.00000 0.95764 0.37665 1.00000
  Ge14 Ge 0.50000 0.04236 0.12335 1.00000
  Br1 Br 0.00000 0.39162 0.69349 1.00000
  Br2 Br 0.50000 0.60838 0.80651 1.00000
  Br3 Br 0.50000 0.35823 0.50000 1.00000
  Br4 Br 0.00000 0.64177 0.00000 1.00000
  Br5 Br 0.00000 0.39162 0.30651 1.00000
  Br6 Br 0.50000 0.60838 0.19349 1.00000
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