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La10(GeTe)3

Alexandria ALEX

Alex-ID: agm005667971 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La10(GeTe)3
Alex-ID
agm005667971
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
499.77
ų
Cell a
6.5706
Å
Cell b
9.3717
Å
Cell c
9.3717
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La10(GeTe)3
La
10.00 · 62.5%
Ge
3.00 · 18.8%
Te
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.9356
eV/atom
Corrected total energy
-87.5212
eV
Raw total energy
-87.5212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.7077
Total magnetisation
1.3490
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

La3GeTe2 La4Ge3 La

Computed at

2023-06-19 14:49:25.045205

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: agm005667971).

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 agm005667971
data_agm005667971
_cell_length_a     6.57058
_cell_length_b     9.37168
_cell_length_c     9.37168
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.76960
_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 0.25767 0.66667 0.33333 1.00000
  La2 La 0.25767 0.33333 0.66667 1.00000
  La3 La 0.74233 0.33333 0.66667 1.00000
  La4 La 0.74233 0.66667 0.33333 1.00000
  La5 La 0.50000 0.00000 0.74464 1.00000
  La6 La 0.50000 0.74464 0.00000 1.00000
  La7 La 0.50000 0.25536 0.25536 1.00000
  La8 La 0.00000 1.00000 0.25589 1.00000
  La9 La 0.00000 0.25589 1.00000 1.00000
  La10 La 0.00000 0.74411 0.74411 1.00000
  Ge1 Ge 0.50000 0.00000 0.37981 1.00000
  Ge2 Ge 0.50000 0.37981 0.00000 1.00000
  Ge3 Ge 0.50000 0.62019 0.62019 1.00000
  Te1 Te 0.00000 0.00000 0.61474 1.00000
  Te2 Te 0.00000 0.61474 0.00000 1.00000
  Te3 Te 0.00000 0.38526 0.38526 1.00000
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