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La2GeSe

Alexandria ALEX

Alex-ID: agm005669922 · Space group: C2/c (#15)

Basic Information

Formula
La2GeSe
Alex-ID
agm005669922
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
477.22
ų
Cell a
7.6259
Å
Cell b
7.6011
Å
Cell c
9.7795
Å
α angle
104.94
°
β angle
105.04
°
γ angle
109.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2GeSe
La
8.00 · 50.0%
Ge
4.00 · 25.0%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.4623
eV/atom
Corrected total energy
-95.2481
eV
Raw total energy
-95.2481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
4.9570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_59_spg15

Decomposition

La3GeSe2 LaGe

Computed at

2023-07-12 03:29:00.449377

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: agm005669922).

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 agm005669922
data_agm005669922
_cell_length_a     7.62593
_cell_length_b     7.60110
_cell_length_c     9.77949
_cell_angle_alpha  104.93875
_cell_angle_beta   105.03934
_cell_angle_gamma  109.60743
_cell_volume       477.22178
_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 0.17916 0.43460 0.37459 1.00000
  La2 La 0.56474 0.30966 0.12455 1.00000
  La3 La 0.05981 0.81490 0.12455 1.00000
  La4 La 0.30457 0.06000 0.62541 1.00000
  La5 La 0.69543 0.94000 0.37459 1.00000
  La6 La 0.94019 0.18510 0.87545 1.00000
  La7 La 0.43526 0.69034 0.87545 1.00000
  La8 La 0.82084 0.56540 0.62541 1.00000
  Ge1 Ge 0.18941 0.93941 0.87882 1.00000
  Ge2 Ge 0.93541 0.68541 0.37082 1.00000
  Ge3 Ge 0.06459 0.31459 0.62918 1.00000
  Ge4 Ge 0.81059 0.06059 0.12118 1.00000
  Se1 Se 0.56102 0.81102 0.62203 1.00000
  Se2 Se 0.68600 0.43600 0.87201 1.00000
  Se3 Se 0.31400 0.56400 0.12799 1.00000
  Se4 Se 0.43898 0.18898 0.37797 1.00000
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