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La6GeSb2Te3

Alexandria ALEX

Alex-ID: agm046889878 · Space group: C2/m (#12)

Basic Information

Formula
La6GeSb2Te3
Alex-ID
agm046889878
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.41
ų
Cell a
7.9354
Å
Cell b
7.9354
Å
Cell c
7.9424
Å
α angle
80.42
°
β angle
80.42
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6GeSb2Te3
La
6.00 · 50.0%
Ge
1.00 · 8.3%
Sb
2.00 · 16.7%
Te
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.4247
eV/atom
Corrected total energy
-68.9483
eV
Raw total energy
-68.9483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
3.0789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La3Sb2Te La3GeTe2

Computed at

2024-11-07 12:03:46.181243

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: agm046889878).

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 agm046889878
data_agm046889878
_cell_length_a     7.93542
_cell_length_b     7.93542
_cell_length_c     7.94242
_cell_angle_alpha  80.41784
_cell_angle_beta   80.41784
_cell_angle_gamma  120.00246
_cell_volume       408.41471
_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 0.60072 0.92201 0.23468 1.00000
  La2 La 0.75811 0.75811 0.76327 1.00000
  La3 La 0.39928 0.07799 0.76532 1.00000
  La4 La 0.92201 0.60072 0.23468 1.00000
  La5 La 0.24189 0.24189 0.23673 1.00000
  La6 La 0.07799 0.39928 0.76532 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.66603 0.33397 0.00000 1.00000
  Sb2 Sb 0.33397 0.66603 0.00000 1.00000
  Te1 Te 0.82926 0.17074 0.50000 1.00000
  Te2 Te 0.17074 0.82926 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
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