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La3Se2S

Alexandria ALEX

Alex-ID: agm017682133 · Space group: C2/c (#15)

Basic Information

Formula
La3Se2S
Alex-ID
agm017682133
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
328.78
ų
Cell a
7.3912
Å
Cell b
7.3912
Å
Cell c
7.3785
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Se2S
La
6.00 · 50.0%
Se
4.00 · 33.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-2.1616
eV/atom
Corrected total energy
-77.7214
eV
Raw total energy
-76.3945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1839_spg74

Decomposition

La5Se4S La5SeS4

Computed at

2025-02-13 10:10:32

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: agm017682133).

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 agm017682133
data_agm017682133
_cell_length_a     7.39122
_cell_length_b     7.39122
_cell_length_c     7.37851
_cell_angle_alpha  80.38465
_cell_angle_beta   99.61535
_cell_angle_gamma  59.93752
_cell_volume       328.78434
_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 0.65767 0.18342 0.49824 1.00000
  La2 La 0.81658 0.34233 0.99824 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  La4 La 0.34233 0.81658 0.50176 1.00000
  La5 La 0.50000 0.00000 0.00000 1.00000
  La6 La 0.18342 0.65767 0.00176 1.00000
  Se1 Se 0.91726 0.91726 0.25000 1.00000
  Se2 Se 0.24624 0.24624 0.25000 1.00000
  Se3 Se 0.08274 0.08274 0.75000 1.00000
  Se4 Se 0.75376 0.75376 0.75000 1.00000
  S1 S 0.58614 0.58614 0.25000 1.00000
  S2 S 0.41386 0.41386 0.75000 1.00000
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