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LaS7

Alexandria ALEX

Alex-ID: agm018086397 · Space group: P1 (#1)

Basic Information

Formula
LaS7
Alex-ID
agm018086397
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
462.87
ų
Cell a
7.7006
Å
Cell b
7.9649
Å
Cell c
9.4838
Å
α angle
122.34
°
β angle
109.64
°
γ angle
79.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaS7
La
2.00 · 12.5%
S
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-1.1172
eV/atom
Corrected total energy
-85.5137
eV
Raw total energy
-76.2253
eV

Electronic Structure

Indirect band gap
0.8529
eV
Direct band gap
0.8626
eV
DOS at Fermi level
-0.2395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_250_spg1

Decomposition

LaS2 LaS10

Computed at

2024-12-20 18:34:48

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: agm018086397).

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 agm018086397
data_agm018086397
_cell_length_a     7.70061
_cell_length_b     7.96485
_cell_length_c     9.48375
_cell_angle_alpha  122.33977
_cell_angle_beta   109.63790
_cell_angle_gamma  79.67828
_cell_volume       462.86943
_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 0.08225 0.69475 0.79544 1.00000
  La2 La 0.08644 0.37780 0.25065 1.00000
  S1 S 0.82818 0.01083 0.06351 1.00000
  S2 S 0.59419 0.13635 0.45180 1.00000
  S3 S 0.26662 0.34467 0.84746 1.00000
  S4 S 0.67497 0.50145 0.17363 1.00000
  S5 S 0.14900 0.77355 0.54895 1.00000
  S6 S 0.95898 0.31569 0.48275 1.00000
  S7 S 0.57936 0.34716 0.92093 1.00000
  S8 S 0.18164 0.55164 0.05572 1.00000
  S9 S 0.69274 0.39694 0.50060 1.00000
  S10 S 0.33115 0.56949 0.59323 1.00000
  S11 S 0.64578 0.96697 0.83772 1.00000
  S12 S 0.31534 0.06084 0.04621 1.00000
  S13 S 0.33283 0.06157 0.26899 1.00000
  S14 S 0.78054 0.89028 0.66242 1.00000
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