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La8P4Se3

Alexandria ALEX

Alex-ID: agm005699862 · Space group: C2/m (#12)

Basic Information

Formula
La8P4Se3
Alex-ID
agm005699862
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
442.75
ų
Cell a
8.5366
Å
Cell b
8.5476
Å
Cell c
8.5476
Å
α angle
90.14
°
β angle
119.83
°
γ angle
119.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8P4Se3
La
8.00 · 53.3%
P
4.00 · 26.7%
Se
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.6689
eV/atom
Corrected total energy
-96.5644
eV
Raw total energy
-96.5644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.2188
Total magnetisation
0.4039
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

La3P2Se La2PSe La

Computed at

2023-06-29 18:47:32.018887

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: agm005699862).

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 agm005699862
data_agm005699862
_cell_length_a     8.53659
_cell_length_b     8.54756
_cell_length_c     8.54756
_cell_angle_alpha  90.13946
_cell_angle_beta   119.82950
_cell_angle_gamma  119.82950
_cell_volume       442.74725
_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 0.48300 0.23572 0.23572 1.00000
  La2 La 0.00000 0.75666 0.24334 1.00000
  La3 La 0.99017 0.24125 0.24125 1.00000
  La4 La 0.50000 0.75548 0.24452 1.00000
  La5 La 0.50000 0.24452 0.75548 1.00000
  La6 La 0.00983 0.75875 0.75875 1.00000
  La7 La 1.00000 0.24334 0.75666 1.00000
  La8 La 0.51700 0.76428 0.76428 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
  P4 P 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
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