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La7(GeBr)4

Alexandria ALEX

Alex-ID: agm005580720 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La7(GeBr)4
Alex-ID
agm005580720
Elements
3
Sites
30
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
930.86
ų
Cell a
7.4380
Å
Cell b
11.7890
Å
Cell c
11.7890
Å
α angle
84.29
°
β angle
71.61
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7(GeBr)4
La
14.00 · 46.7%
Ge
8.00 · 26.7%
Br
8.00 · 26.7%

Energy & Stability

Energy above hull
0.1909
eV/atom
Formation energy
-1.0977
eV/atom
Corrected total energy
-152.2369
eV
Raw total energy
-152.2369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
14.8790
Total magnetisation
2.0016
μB

Additional Information

Prototype ID

A4B4C7_7_spg139

Decomposition

La4Ge3 La2GeBr2 La3GeBr3

Computed at

2023-06-08 22:12:44.966079

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: agm005580720).

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 agm005580720
data_agm005580720
_cell_length_a     7.43805
_cell_length_b     11.78897
_cell_length_c     11.78897
_cell_angle_alpha  84.28852
_cell_angle_beta   71.61101
_cell_angle_gamma  71.61102
_cell_volume       930.86128
_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 0.50000 0.62632 0.37368 1.00000
  La2 La 0.50000 0.37368 0.62632 1.00000
  La3 La 0.12632 0.37368 0.37368 1.00000
  La4 La 0.87368 0.62632 0.62632 1.00000
  La5 La 0.75239 0.00000 1.00000 1.00000
  La6 La 0.24761 0.00000 0.00000 1.00000
  La7 La 0.70639 0.58721 0.00000 1.00000
  La8 La 0.29361 0.41279 0.00000 1.00000
  La9 La 0.29361 0.00000 0.41279 1.00000
  La10 La 0.70639 0.00000 0.58721 1.00000
  La11 La 0.00000 0.28206 0.71794 1.00000
  La12 La 1.00000 0.71794 0.28206 1.00000
  La13 La 0.28206 0.71794 0.71794 1.00000
  La14 La 0.71794 0.28206 0.28206 1.00000
  Ge1 Ge 0.10015 0.79970 0.50000 1.00000
  Ge2 Ge 0.39985 0.20030 0.50000 1.00000
  Ge3 Ge 0.39985 0.50000 0.20030 1.00000
  Ge4 Ge 0.10015 0.50000 0.79970 1.00000
  Ge5 Ge 0.89985 0.50000 0.20030 1.00000
  Ge6 Ge 0.60015 0.50000 0.79970 1.00000
  Ge7 Ge 0.60015 0.79970 0.50000 1.00000
  Ge8 Ge 0.89985 0.20030 0.50000 1.00000
  Br1 Br 0.88691 0.22617 0.00000 1.00000
  Br2 Br 0.11309 0.77383 0.00000 1.00000
  Br3 Br 0.11309 0.00000 0.77383 1.00000
  Br4 Br 0.88691 0.00000 0.22617 1.00000
  Br5 Br 0.50000 0.83919 0.16081 1.00000
  Br6 Br 0.50000 0.16081 0.83919 1.00000
  Br7 Br 0.33919 0.16081 0.16081 1.00000
  Br8 Br 0.66081 0.83919 0.83919 1.00000
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