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LaCSe

Alexandria ALEX

Alex-ID: agm002049593 · Space group: C2/m (#12)

Basic Information

Formula
LaCSe
Alex-ID
agm002049593
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.68
ų
Cell a
4.0434
Å
Cell b
4.4943
Å
Cell c
16.6223
Å
α angle
90.00
°
β angle
98.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCSe
C
4.00 · 33.3%
Se
4.00 · 33.3%
La
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3182
eV/atom
Formation energy
-1.0138
eV/atom
Corrected total energy
-82.7338
eV
Raw total energy
-82.7338
eV

Electronic Structure

Indirect band gap
0.4348
eV
Direct band gap
0.4702
eV
DOS at Fermi level
-0.0104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4239_spg71

Decomposition

C LaSe

Computed at

2021-10-12 06:56:36

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: agm002049593).

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 agm002049593
data_agm002049593
_cell_length_a     4.04344
_cell_length_b     4.49427
_cell_length_c     16.62229
_cell_angle_alpha  90.00000
_cell_angle_beta   98.58631
_cell_angle_gamma  90.00000
_cell_volume       298.68022
_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
  C1 C 0.13468 0.00000 0.52481 1.00000
  C2 C 0.86532 0.00000 0.47519 1.00000
  C3 C 0.13468 0.50000 0.02481 1.00000
  C4 C 0.86532 0.50000 0.97519 1.00000
  Se1 Se 0.20512 0.00000 0.17691 1.00000
  Se2 Se 0.79488 0.00000 0.82309 1.00000
  Se3 Se 0.20512 0.50000 0.67691 1.00000
  Se4 Se 0.79488 0.50000 0.32309 1.00000
  La1 La 0.32401 0.00000 0.36567 1.00000
  La2 La 0.67599 0.00000 0.63433 1.00000
  La3 La 0.32401 0.50000 0.86567 1.00000
  La4 La 0.67599 0.50000 0.13433 1.00000
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