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La8P5Cl3

Alexandria ALEX

Alex-ID: agm046842016 · Space group: R-3m (#166)

Basic Information

Formula
La8P5Cl3
Alex-ID
agm046842016
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
434.16
ų
Cell a
8.5333
Å
Cell b
8.5333
Å
Cell c
8.5333
Å
α angle
59.48
°
β angle
59.48
°
γ angle
59.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8P5Cl3
La
8.00 · 50.0%
P
5.00 · 31.3%
Cl
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.8223
eV/atom
Corrected total energy
-99.3875
eV
Raw total energy
-99.3875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
9.2849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

La3P2Cl La2PCl

Computed at

2024-11-01 00:51:03.190560

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: agm046842016).

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 agm046842016
data_agm046842016
_cell_length_a     8.53330
_cell_length_b     8.53330
_cell_length_c     8.53330
_cell_angle_alpha  59.47773
_cell_angle_beta   59.47773
_cell_angle_gamma  59.47773
_cell_volume       434.15618
_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 0.73307 0.24988 0.24988 1.00000
  La2 La 0.24988 0.73307 0.24988 1.00000
  La3 La 0.25951 0.25951 0.25951 1.00000
  La4 La 0.24988 0.24988 0.73307 1.00000
  La5 La 0.75012 0.75012 0.26693 1.00000
  La6 La 0.74049 0.74049 0.74049 1.00000
  La7 La 0.75012 0.26693 0.75012 1.00000
  La8 La 0.26693 0.75012 0.75012 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.50000 1.00000
  P4 P 0.00000 0.50000 0.50000 1.00000
  P5 P 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.00000 1.00000
  Cl3 Cl 0.00000 0.00000 0.50000 1.00000
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