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Ba2LaAlS5

Alexandria ALEX

Alex-ID: agm005159904 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2LaAlS5
Alex-ID
agm005159904
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
507.25
ų
Cell a
4.1607
Å
Cell b
9.4080
Å
Cell c
13.2877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LaAlS5
Ba
4.00 · 22.2%
La
2.00 · 11.1%
Al
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-2.2335
eV/atom
Corrected total energy
-106.5151
eV
Raw total energy
-99.8805
eV

Electronic Structure

Indirect band gap
2.2252
eV
Direct band gap
2.2295
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

Ba(LaS2)2 Ba2Al2S5 Ba5(AlS4)2

Computed at

2023-01-06 14:03:18.221157

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: agm005159904).

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 agm005159904
data_agm005159904
_cell_length_a     4.16066
_cell_length_b     9.40801
_cell_length_c     13.28773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.77502
_cell_volume       507.25351
_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 0.87299 0.74599 0.83668 1.00000
  Ba2 Ba 0.11604 0.23208 0.68510 1.00000
  Ba3 Ba 0.12701 0.25401 0.33668 1.00000
  Ba4 Ba 0.88396 0.76792 0.18510 1.00000
  La1 La 0.80091 0.60181 0.53428 1.00000
  La2 La 0.19909 0.39819 0.03428 1.00000
  Al1 Al 0.55329 0.10658 0.91859 1.00000
  Al2 Al 0.44671 0.89342 0.41859 1.00000
  S1 S 0.34908 0.69815 0.01302 1.00000
  S2 S 0.67474 0.34949 0.87973 1.00000
  S3 S 0.49573 0.99146 0.77276 1.00000
  S4 S 0.29681 0.59361 0.67786 1.00000
  S5 S 0.96636 0.93273 0.50595 1.00000
  S6 S 0.65092 0.30185 0.51302 1.00000
  S7 S 0.32526 0.65051 0.37973 1.00000
  S8 S 0.50427 0.00854 0.27276 1.00000
  S9 S 0.70319 0.40639 0.17786 1.00000
  S10 S 0.03364 0.06727 0.00595 1.00000
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