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La8Ge5Cl

Alexandria ALEX

Alex-ID: agm006095960 · Space group: I-4 (#82)

Basic Information

Formula
La8Ge5Cl
Alex-ID
agm006095960
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
403.67
ų
Cell a
8.0643
Å
Cell b
8.0643
Å
Cell c
8.0643
Å
α angle
109.82
°
β angle
108.78
°
γ angle
109.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ge5Cl
La
8.00 · 57.1%
Ge
5.00 · 35.7%
Cl
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.9558
eV/atom
Corrected total energy
-77.1412
eV
Raw total energy
-77.1412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4109
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

La4Ge3 La2GeCl La

Computed at

2023-08-11 02:52:37.491781

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: agm006095960).

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 agm006095960
data_agm006095960
_cell_length_a     8.06429
_cell_length_b     8.06429
_cell_length_c     8.06429
_cell_angle_alpha  109.81635
_cell_angle_beta   108.78314
_cell_angle_gamma  109.81635
_cell_volume       403.67327
_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 0.12061 0.74715 0.01354 1.00000
  La2 La 0.98646 0.10707 0.73361 1.00000
  La3 La 0.74710 0.24105 0.36155 1.00000
  La4 La 0.63845 0.38555 0.87949 1.00000
  La5 La 0.49394 0.61445 0.25290 1.00000
  La6 La 0.62654 0.89293 0.87939 1.00000
  La7 La 0.26639 0.25285 0.37346 1.00000
  La8 La 0.12051 0.75895 0.50606 1.00000
  Ge1 Ge 0.00366 0.37319 0.12535 1.00000
  Ge2 Ge 0.87465 0.87831 0.24783 1.00000
  Ge3 Ge 0.75217 0.62681 0.63047 1.00000
  Ge4 Ge 0.50000 0.00000 0.50000 1.00000
  Ge5 Ge 0.36953 0.12169 0.99634 1.00000
  Cl1 Cl 0.25000 0.50000 0.75000 1.00000
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