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LaSe2

Alexandria ALEX

Alex-ID: agm002018087 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LaSe2
Alex-ID
agm002018087
Elements
2
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
155.42
ų
Cell a
4.2254
Å
Cell b
4.2254
Å
Cell c
8.7050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSe2
La
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-1.7389
eV/atom
Corrected total energy
-34.2506
eV
Raw total energy
-34.2506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
0.5498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_82_spg129

Decomposition

LaSe2

Computed at

2021-11-13 05:39:59.913248

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: agm002018087).

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 agm002018087
data_agm002018087
_cell_length_a     4.22543
_cell_length_b     4.22543
_cell_length_c     8.70500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.42162
_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 0.00000 0.50000 0.77572 1.00000
  La2 La 0.50000 0.00000 0.22428 1.00000
  Se1 Se 0.00000 0.50000 0.13461 1.00000
  Se2 Se 0.50000 0.00000 0.86539 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.50000 0.50000 0.50000 1.00000
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