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La5Se4

Alexandria ALEX

Alex-ID: agm005504032 · Space group: I4/mmm (#139)

Basic Information

Formula
La5Se4
Alex-ID
agm005504032
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
364.32
ų
Cell a
9.7421
Å
Cell b
9.7421
Å
Cell c
9.7421
Å
α angle
92.43
°
β angle
92.43
°
γ angle
156.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Se4
La
5.00 · 55.6%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4135
eV/atom
Formation energy
-1.3625
eV/atom
Corrected total energy
-50.8621
eV
Raw total energy
-50.8621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_68_spg139

Decomposition

LaSe La

Computed at

2023-03-19 15:40:43.612613

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: agm005504032).

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 agm005504032
data_agm005504032
_cell_length_a     9.74206
_cell_length_b     9.74206
_cell_length_c     9.74206
_cell_angle_alpha  92.42557
_cell_angle_beta   92.42557
_cell_angle_gamma  156.25646
_cell_volume       364.32035
_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 0.00000 1.00000
  La2 La 0.34248 0.65752 0.00000 1.00000
  La3 La 0.65752 0.34248 0.00000 1.00000
  La4 La 0.65752 0.65752 0.31504 1.00000
  La5 La 0.34248 0.34248 0.68496 1.00000
  Se1 Se 0.22717 0.00000 0.22717 1.00000
  Se2 Se 0.77283 0.00000 0.77283 1.00000
  Se3 Se 0.00000 0.77283 0.77283 1.00000
  Se4 Se 0.00000 0.22717 0.22717 1.00000
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