Navigation

HEAS Data Platform · Materials Science Database

Ba2LaS6

Alexandria ALEX

Alex-ID: agm097368549 · Space group: P1 (#1)

Basic Information

Formula
Ba2LaS6
Alex-ID
agm097368549
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.62
ų
Cell a
5.2562
Å
Cell b
5.7616
Å
Cell c
9.0751
Å
α angle
75.08
°
β angle
99.31
°
γ angle
89.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LaS6
Ba
2.00 · 22.2%
La
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-1.8865
eV/atom
Corrected total energy
-50.5165
eV
Raw total energy
-46.5358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3672
eV
DOS at Fermi level
1.2137
Total magnetisation
0.9620
μB

Additional Information

Prototype ID

AB2C6_3883_spg38

Decomposition

BaS2 LaS2

Computed at

2025-04-07 07:23:57

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: agm097368549).

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 agm097368549
data_agm097368549
_cell_length_a     5.25618
_cell_length_b     5.76162
_cell_length_c     9.07507
_cell_angle_alpha  75.07687
_cell_angle_beta   99.30539
_cell_angle_gamma  89.19998
_cell_volume       261.62069
_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
  Ba1 Ba 0.93906 0.15916 0.98382 1.00000
  Ba2 Ba 0.15141 0.94643 0.49799 1.00000
  La1 La 0.58326 0.53054 0.29303 1.00000
  S1 S 0.41292 0.53983 0.96383 1.00000
  S2 S 0.37588 0.40463 0.59330 1.00000
  S3 S 0.04899 0.58804 0.17758 1.00000
  S4 S 0.97892 0.40397 0.60601 1.00000
  S5 S 0.58818 0.03436 0.28427 1.00000
  S6 S 0.42139 0.89304 0.85017 1.00000
Get direct link