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La8As4P3Cl

Alexandria ALEX

Alex-ID: agm050628484 · Space group: R-3m (#166)

Basic Information

Formula
La8As4P3Cl
Alex-ID
agm050628484
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
454.36
ų
Cell a
8.6216
Å
Cell b
8.6216
Å
Cell c
8.6216
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8As4P3Cl
La
8.00 · 50.0%
As
4.00 · 25.0%
P
3.00 · 18.8%
Cl
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.6764
eV/atom
Corrected total energy
-102.3227
eV
Raw total energy
-102.3227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
4.7289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

La8As7Cl La6P5Cl LaAs

Computed at

2025-01-15 23:34:29

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: agm050628484).

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 agm050628484
data_agm050628484
_cell_length_a     8.62162
_cell_length_b     8.62162
_cell_length_c     8.62162
_cell_angle_alpha  60.11676
_cell_angle_beta   60.11676
_cell_angle_gamma  60.11676
_cell_volume       454.35905
_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 0.74079 0.25442 0.25442 1.00000
  La2 La 0.25442 0.74079 0.25442 1.00000
  La3 La 0.25203 0.25203 0.25203 1.00000
  La4 La 0.25442 0.25442 0.74079 1.00000
  La5 La 0.74558 0.74558 0.25921 1.00000
  La6 La 0.74797 0.74797 0.74797 1.00000
  La7 La 0.74558 0.25921 0.74558 1.00000
  La8 La 0.25921 0.74558 0.74558 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.00000 1.00000
  As4 As 0.50000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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