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Ba(La5Se8)2

Alexandria ALEX

Alex-ID: agm017105541 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
Ba(La5Se8)2
Alex-ID
agm017105541
Elements
3
Sites
27
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
766.22
ų
Cell a
9.1746
Å
Cell b
9.1746
Å
Cell c
9.1028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(La5Se8)2
Ba
1.00 · 3.7%
La
10.00 · 37.0%
Se
16.00 · 59.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-2.0392
eV/atom
Corrected total energy
-162.1040
eV
Raw total energy
-162.1040
eV

Electronic Structure

Indirect band gap
1.6048
eV
Direct band gap
1.6167
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10C16_9_spg81

Decomposition

Ba(LaSe2)2 La2Se3

Computed at

2025-01-19 06:06:01

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: agm017105541).

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 agm017105541
data_agm017105541
_cell_length_a     9.17463
_cell_length_b     9.17463
_cell_length_c     9.10284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       766.22142
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.62447 0.25423 0.86191 1.00000
  La2 La 0.50000 0.00000 0.24513 1.00000
  La3 La 0.25423 0.37553 0.13809 1.00000
  La4 La 0.37553 0.74577 0.86191 1.00000
  La5 La 0.25925 0.13695 0.62088 1.00000
  La6 La 0.13695 0.74075 0.37912 1.00000
  La7 La 0.00000 0.50000 0.75487 1.00000
  La8 La 0.74075 0.86305 0.62088 1.00000
  La9 La 0.86305 0.25925 0.37912 1.00000
  La10 La 0.74577 0.62447 0.13809 1.00000
  Se1 Se 0.68210 0.57668 0.81451 1.00000
  Se2 Se 0.57849 0.16907 0.54416 1.00000
  Se3 Se 0.66438 0.92354 0.94316 1.00000
  Se4 Se 0.33562 0.07646 0.94316 1.00000
  Se5 Se 0.31790 0.42332 0.81451 1.00000
  Se6 Se 0.57668 0.31790 0.18549 1.00000
  Se7 Se 0.42151 0.83093 0.54416 1.00000
  Se8 Se 0.18009 0.07391 0.30685 1.00000
  Se9 Se 0.42332 0.68210 0.18549 1.00000
  Se10 Se 0.07646 0.66438 0.05684 1.00000
  Se11 Se 0.16907 0.42151 0.45584 1.00000
  Se12 Se 0.83093 0.57849 0.45584 1.00000
  Se13 Se 0.81991 0.92609 0.30685 1.00000
  Se14 Se 0.07391 0.81991 0.69315 1.00000
  Se15 Se 0.92354 0.33562 0.05684 1.00000
  Se16 Se 0.92609 0.18009 0.69315 1.00000
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