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LaS7

Alexandria ALEX

Alex-ID: agm067833581 · Space group: C2 (#5)

Basic Information

Formula
LaS7
Alex-ID
agm067833581
Elements
2
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
526.21
ų
Cell a
5.3397
Å
Cell b
5.3735
Å
Cell c
18.9308
Å
α angle
101.64
°
β angle
81.71
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-1.1682
eV/atom
Corrected total energy
-86.3299
eV
Raw total energy
-77.0415
eV

Electronic Structure

Indirect band gap
1.6686
eV
Direct band gap
1.8302
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_315_spg5

Decomposition

LaS2 LaS10

Computed at

2025-03-21 21:45:38.395904

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: agm067833581).

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 agm067833581
data_agm067833581
_cell_length_a     5.33967
_cell_length_b     5.37346
_cell_length_c     18.93082
_cell_angle_alpha  101.63598
_cell_angle_beta   81.70608
_cell_angle_gamma  89.99783
_cell_volume       526.20784
_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 0.95685 0.91524 0.06135 1.00000
  La2 La 0.51972 0.33898 0.93867 1.00000
  S1 S 0.68065 0.30214 0.48942 1.00000
  S2 S 0.90790 0.96321 0.58993 1.00000
  S3 S 0.48233 0.87656 0.99675 1.00000
  S4 S 0.67270 0.94347 0.51105 1.00000
  S5 S 0.97907 0.37780 0.00328 1.00000
  S6 S 0.99264 0.28400 0.40922 1.00000
  S7 S 0.15500 0.90157 0.18822 1.00000
  S8 S 0.84824 0.34989 0.81175 1.00000
  S9 S 0.59109 0.16159 0.28152 1.00000
  S10 S 0.37956 0.08641 0.71904 1.00000
  S11 S 0.85855 0.38382 0.31858 1.00000
  S12 S 0.68549 0.86529 0.68165 1.00000
  S13 S 0.78885 0.80994 0.20700 1.00000
  S14 S 0.50135 0.44010 0.79257 1.00000
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