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La3AsCl2

Alexandria ALEX

Alex-ID: agm005691144 · Space group: C2/m (#12)

Basic Information

Formula
La3AsCl2
Alex-ID
agm005691144
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.56
ų
Cell a
7.3431
Å
Cell b
7.2715
Å
Cell c
7.3859
Å
α angle
80.21
°
β angle
60.19
°
γ angle
70.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3AsCl2
La
6.00 · 50.0%
As
2.00 · 16.7%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-1.8174
eV/atom
Corrected total energy
-65.6873
eV
Raw total energy
-65.6873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.7882
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

La2AsCl2 La

Computed at

2023-08-29 13:53:16.644331

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: agm005691144).

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 agm005691144
data_agm005691144
_cell_length_a     7.34313
_cell_length_b     7.27146
_cell_length_c     7.38585
_cell_angle_alpha  80.21144
_cell_angle_beta   60.19117
_cell_angle_gamma  70.00101
_cell_volume       321.55549
_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 0.58860 0.24194 0.33176 1.00000
  La2 La 0.75274 0.75128 0.00000 1.00000
  La3 La 0.41140 0.75806 0.66824 1.00000
  La4 La 0.07965 0.75806 0.33176 1.00000
  La5 La 0.92035 0.24194 0.66824 1.00000
  La6 La 0.24726 0.24872 1.00000 1.00000
  As1 As 0.33511 0.00000 0.32977 1.00000
  As2 As 0.66489 1.00000 0.67023 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
  Cl3 Cl 0.82582 0.50000 0.34837 1.00000
  Cl4 Cl 0.17418 0.50000 0.65163 1.00000
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