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LaCdAsS

Alexandria ALEX

Alex-ID: agm005203350 · Space group: P4/nmm (#129)

Basic Information

Formula
LaCdAsS
Alex-ID
agm005203350
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
201.69
ų
Cell a
4.5814
Å
Cell b
4.5814
Å
Cell c
9.6090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCdAsS
La
2.00 · 25.0%
Cd
2.00 · 25.0%
As
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
-1.2777
eV/atom
Corrected total energy
-39.4778
eV
Raw total energy
-38.1509
eV

Electronic Structure

Indirect band gap
0.2358
eV
Direct band gap
0.2358
eV
DOS at Fermi level
0.1262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1554_spg129

Decomposition

LaAsS Cd

Computed at

2022-07-10 18:35:40.896915

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: agm005203350).

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 agm005203350
data_agm005203350
_cell_length_a     4.58143
_cell_length_b     4.58143
_cell_length_c     9.60897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.68709
_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 0.50000 0.00000 0.66513 1.00000
  La2 La 0.00000 0.50000 0.33487 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.82203 1.00000
  As2 As 0.50000 0.00000 0.17797 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
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