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La4AuSe2S

Alexandria ALEX

Alex-ID: agm004820652 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4AuSe2S
Alex-ID
agm004820652
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
226.34
ų
Cell a
4.2503
Å
Cell b
7.5267
Å
Cell c
7.4997
Å
α angle
70.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4AuSe2S
La
4.00 · 50.0%
Au
1.00 · 12.5%
Se
2.00 · 25.0%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-1.7836
eV/atom
Corrected total energy
-48.3642
eV
Raw total energy
-47.7008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3841
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

La5Se4S La5SeS4 LaAu

Computed at

2022-07-19 15:44:15.197412

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: agm004820652).

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 agm004820652
data_agm004820652
_cell_length_a     4.25025
_cell_length_b     7.52665
_cell_length_c     7.49968
_cell_angle_alpha  70.63055
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       226.33670
_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 0.00000 0.74706 0.74584 1.00000
  La2 La 1.00000 0.25294 0.25416 1.00000
  La3 La 0.50000 0.74441 0.26193 1.00000
  La4 La 0.50000 0.25559 0.73807 1.00000
  Au1 Au 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  S1 S 0.00000 0.49999 0.50000 1.00000
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