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La6Ge2AuS14

Alexandria ALEX

Alex-ID: agm020276096 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
La6Ge2AuS14
Alex-ID
agm020276096
Elements
4
Sites
23
Space group
P3 (#143)
Crystal system
trigonal
Volume
548.12
ų
Cell a
10.3886
Å
Cell b
10.3886
Å
Cell c
5.8645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ge2AuS14
La
6.00 · 26.1%
Ge
2.00 · 8.7%
Au
1.00 · 4.3%
S
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-1.9367
eV/atom
Corrected total energy
-144.4052
eV
Raw total energy
-135.1168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4341
Total magnetisation
0.5927
μB

Additional Information

Prototype ID

AB2C6D14_0_spg143

Decomposition

La2GeS5 La3GeAuS7 LaS2

Computed at

2024-11-01 08:27:31.377409

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: agm020276096).

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 agm020276096
data_agm020276096
_cell_length_a     10.38861
_cell_length_b     10.38861
_cell_length_c     5.86445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       548.11684
_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 0.87560 0.64517 0.73689 1.00000
  La2 La 0.76957 0.12440 0.73689 1.00000
  La3 La 0.35483 0.23043 0.73689 1.00000
  La4 La 0.12275 0.35447 0.23725 1.00000
  La5 La 0.23172 0.87725 0.23725 1.00000
  La6 La 0.64553 0.76828 0.23725 1.00000
  Ge1 Ge 0.33333 0.66667 0.81750 1.00000
  Ge2 Ge 0.66667 0.33333 0.32235 1.00000
  Au1 Au 0.00000 0.00000 0.48227 1.00000
  S1 S 0.91313 0.74594 0.23323 1.00000
  S2 S 0.83281 0.08687 0.23323 1.00000
  S3 S 0.25406 0.16719 0.23323 1.00000
  S4 S 0.09012 0.25527 0.71632 1.00000
  S5 S 0.16515 0.90988 0.71632 1.00000
  S6 S 0.74473 0.83485 0.71632 1.00000
  S7 S 0.33333 0.66667 0.44255 1.00000
  S8 S 0.66667 0.33333 0.94713 1.00000
  S9 S 0.58625 0.47893 0.47459 1.00000
  S10 S 0.89268 0.41375 0.47459 1.00000
  S11 S 0.52107 0.10732 0.47459 1.00000
  S12 S 0.41205 0.51964 0.97073 1.00000
  S13 S 0.10759 0.58795 0.97073 1.00000
  S14 S 0.48036 0.89241 0.97073 1.00000
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