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LaSeI

Alexandria ALEX

Alex-ID: agm002018919 · Space group: Cm (#8)

Basic Information

Formula
LaSeI
Alex-ID
agm002018919
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
237.98
ų
Cell a
4.2949
Å
Cell b
7.4023
Å
Cell c
8.2569
Å
α angle
75.03
°
β angle
75.11
°
γ angle
73.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSeI
La
2.00 · 33.3%
Se
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-1.7176
eV/atom
Corrected total energy
-30.2420
eV
Raw total energy
-30.2419
eV

Electronic Structure

Indirect band gap
1.7564
eV
Direct band gap
1.8697
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4831_spg1

Decomposition

LaSeI

Computed at

2021-11-13 06:19:30.727666

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: agm002018919).

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 agm002018919
data_agm002018919
_cell_length_a     4.29492
_cell_length_b     7.40229
_cell_length_c     8.25693
_cell_angle_alpha  75.03231
_cell_angle_beta   75.10904
_cell_angle_gamma  73.17340
_cell_volume       237.98251
_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 0.11438 0.83608 0.55186 1.00000
  La2 La 0.48238 0.38675 0.26057 1.00000
  Se1 Se 0.13025 0.11387 0.23671 1.00000
  Se2 Se 0.78462 0.59434 0.45131 1.00000
  I1 I 0.41013 0.12486 0.67292 1.00000
  I2 I 0.01112 0.62444 0.96310 1.00000
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