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La4AsCl6

Alexandria ALEX

Alex-ID: agm012990563 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La4AsCl6
Alex-ID
agm012990563
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
834.56
ų
Cell a
4.2354
Å
Cell b
13.7281
Å
Cell c
14.3532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4AsCl6
La
8.00 · 36.4%
As
2.00 · 9.1%
Cl
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4102
eV/atom
Corrected total energy
-116.7898
eV
Raw total energy
-116.7898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_46_spg55

Decomposition

La4AsCl6

Computed at

2024-12-17 00:54:57

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: agm012990563).

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 agm012990563
data_agm012990563
_cell_length_a     4.23544
_cell_length_b     13.72815
_cell_length_c     14.35319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       834.56171
_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 0.87009 0.15792 1.00000
  La2 La 0.00000 0.12991 0.84208 1.00000
  La3 La 0.00000 0.62991 0.65792 1.00000
  La4 La 0.00000 0.37009 0.34208 1.00000
  La5 La 0.50000 0.88327 0.91234 1.00000
  La6 La 0.50000 0.11673 0.08766 1.00000
  La7 La 0.50000 0.61673 0.41234 1.00000
  La8 La 0.50000 0.38327 0.58766 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.97973 0.24865 1.00000
  Cl2 Cl 0.50000 0.02027 0.75135 1.00000
  Cl3 Cl 0.50000 0.52027 0.74865 1.00000
  Cl4 Cl 0.50000 0.47973 0.25135 1.00000
  Cl5 Cl 0.50000 0.75165 0.07782 1.00000
  Cl6 Cl 0.50000 0.24835 0.92218 1.00000
  Cl7 Cl 0.50000 0.74835 0.57782 1.00000
  Cl8 Cl 0.50000 0.25165 0.42218 1.00000
  Cl9 Cl 0.00000 0.73733 0.32022 1.00000
  Cl10 Cl 0.00000 0.26267 0.67978 1.00000
  Cl11 Cl 0.00000 0.76267 0.82022 1.00000
  Cl12 Cl 0.00000 0.23733 0.17978 1.00000
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