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La8As3Cl4

Alexandria ALEX

Alex-ID: agm005706355 · Space group: R-3m (#166)

Basic Information

Formula
La8As3Cl4
Alex-ID
agm005706355
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
473.80
ų
Cell a
8.5309
Å
Cell b
8.5309
Å
Cell c
8.9873
Å
α angle
61.67
°
β angle
61.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8As3Cl4
La
8.00 · 53.3%
As
3.00 · 20.0%
Cl
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
-1.5384
eV/atom
Corrected total energy
-81.4602
eV
Raw total energy
-81.4602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.1272
Total magnetisation
3.3966
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

La2AsCl2 La3As2Cl La

Computed at

2023-06-29 18:36:14.328181

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: agm005706355).

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 agm005706355
data_agm005706355
_cell_length_a     8.53093
_cell_length_b     8.53093
_cell_length_c     8.98726
_cell_angle_alpha  61.66576
_cell_angle_beta   61.66576
_cell_angle_gamma  60.00001
_cell_volume       473.79739
_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 0.23984 0.23984 0.28049 1.00000
  La2 La 0.23141 0.75025 0.26809 1.00000
  La3 La 0.75025 0.75025 0.26809 1.00000
  La4 La 0.75025 0.23141 0.26809 1.00000
  La5 La 0.76016 0.76016 0.71951 1.00000
  La6 La 0.76859 0.24975 0.73191 1.00000
  La7 La 0.24975 0.24975 0.73191 1.00000
  La8 La 0.24975 0.76859 0.73191 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.36262 0.36262 0.91213 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
  Cl4 Cl 0.63738 0.63738 0.08787 1.00000
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