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La3Se

Alexandria ALEX

Alex-ID: agm005490107 · Space group: I4/mmm (#139)

Basic Information

Formula
La3Se
Alex-ID
agm005490107
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.81
ų
Cell a
10.9791
Å
Cell b
10.9791
Å
Cell c
10.9791
Å
α angle
155.19
°
β angle
155.19
°
γ angle
35.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Se
La
6.00 · 75.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4120
eV/atom
Formation energy
-0.5870
eV/atom
Corrected total energy
-41.2417
eV
Raw total energy
-41.2417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.1768
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

LaSe La

Computed at

2023-03-19 04:19:47.466968

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: agm005490107).

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 agm005490107
data_agm005490107
_cell_length_a     10.97909
_cell_length_b     10.97909
_cell_length_c     10.97909
_cell_angle_alpha  155.18653
_cell_angle_beta   155.18653
_cell_angle_gamma  35.37725
_cell_volume       232.80718
_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 0.50000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.75000 0.25000 0.50000 1.00000
  La4 La 0.25000 0.75000 0.50000 1.00000
  La5 La 0.87671 0.87671 0.00000 1.00000
  La6 La 0.12329 0.12329 0.00000 1.00000
  Se1 Se 0.61250 0.61250 0.00000 1.00000
  Se2 Se 0.38750 0.38750 0.00000 1.00000
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