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La6AgCl8

Alexandria ALEX

Alex-ID: agm006058751 · Space group: R-3 (#148)

Basic Information

Formula
La6AgCl8
Alex-ID
agm006058751
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
464.98
ų
Cell a
7.1689
Å
Cell b
7.1689
Å
Cell c
11.2373
Å
α angle
71.40
°
β angle
71.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6AgCl8
La
6.00 · 40.0%
Ag
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-2.0140
eV/atom
Corrected total energy
-72.6568
eV
Raw total energy
-72.6568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
6.8276
Total magnetisation
0.7950
μB

Additional Information

Prototype ID

AB6C8_83_spg148

Decomposition

La2Cl5 La3Ag LaAg

Computed at

2023-08-31 03:41:07.478854

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: agm006058751).

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 agm006058751
data_agm006058751
_cell_length_a     7.16888
_cell_length_b     7.16888
_cell_length_c     11.23726
_cell_angle_alpha  71.39886
_cell_angle_beta   71.39885
_cell_angle_gamma  60.00000
_cell_volume       464.98124
_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 0.94434 0.59737 0.16807 1.00000
  La2 La 0.70978 0.05566 0.83193 1.00000
  La3 La 0.40263 0.70978 0.83193 1.00000
  La4 La 0.59737 0.29022 0.16807 1.00000
  La5 La 0.29022 0.94434 0.16807 1.00000
  La6 La 0.05566 0.40263 0.83193 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.79078 0.42872 0.67005 1.00000
  Cl2 Cl 0.88955 0.20922 0.32995 1.00000
  Cl3 Cl 0.57128 0.88955 0.32995 1.00000
  Cl4 Cl 0.33341 0.33341 0.99978 1.00000
  Cl5 Cl 0.66659 0.66659 0.00022 1.00000
  Cl6 Cl 0.42872 0.11045 0.67005 1.00000
  Cl7 Cl 0.11045 0.79078 0.67005 1.00000
  Cl8 Cl 0.20922 0.57128 0.32995 1.00000
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