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La4Se3

Alexandria ALEX

Alex-ID: agm005486901 · Space group: P6/mmm (#191)

Basic Information

Formula
La4Se3
Alex-ID
agm005486901
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
202.72
ų
Cell a
6.6367
Å
Cell b
6.6367
Å
Cell c
5.3145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Se3
La
4.00 · 57.1%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
0.9030
eV/atom
Formation energy
-0.8095
eV/atom
Corrected total energy
-35.8483
eV
Raw total energy
-35.8483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1302
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

LaSe La

Computed at

2023-03-18 01:59:16.817694

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: agm005486901).

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 agm005486901
data_agm005486901
_cell_length_a     6.63669
_cell_length_b     6.63669
_cell_length_c     5.31452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.72012
_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 0.00000 0.25103 1.00000
  La2 La 0.00000 0.00000 0.74897 1.00000
  La3 La 0.66667 0.33333 0.50000 1.00000
  La4 La 0.33333 0.66667 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
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