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La6GeTe3Se2

Alexandria ALEX

Alex-ID: agm034402038 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La6GeTe3Se2
Alex-ID
agm034402038
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.20
ų
Cell a
10.0559
Å
Cell b
10.0559
Å
Cell c
9.0061
Å
α angle
75.78
°
β angle
104.22
°
γ angle
154.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6GeTe3Se2
La
6.00 · 50.0%
Ge
1.00 · 8.3%
Te
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.6488
eV/atom
Corrected total energy
-70.3733
eV
Raw total energy
-70.3733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0724
eV
DOS at Fermi level
6.3866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La6GeTe3Se2

Computed at

2024-12-03 05:12:14

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: agm034402038).

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 agm034402038
data_agm034402038
_cell_length_a     10.05587
_cell_length_b     10.05587
_cell_length_c     9.00615
_cell_angle_alpha  75.77504
_cell_angle_beta   104.22496
_cell_angle_gamma  154.44341
_cell_volume       380.20478
_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 0.34065 0.65935 0.40632 1.00000
  La2 La 0.67180 0.32820 0.06972 1.00000
  La3 La 0.65935 0.34065 0.59368 1.00000
  La4 La 0.00399 0.99601 0.73351 1.00000
  La5 La 0.99601 0.00399 0.26649 1.00000
  La6 La 0.32820 0.67180 0.93028 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83223 0.16777 0.66758 1.00000
  Te3 Te 0.16777 0.83223 0.33242 1.00000
  Se1 Se 0.83324 0.16676 0.16703 1.00000
  Se2 Se 0.16676 0.83324 0.83297 1.00000
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