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Cs2LaAuCl6

Alexandria ALEX

Alex-ID: agm004984841 · Space group: P-1 (#2)

Basic Information

Formula
Cs2LaAuCl6
Alex-ID
agm004984841
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
384.97
ų
Cell a
7.5675
Å
Cell b
8.0205
Å
Cell c
8.7499
Å
α angle
120.02
°
β angle
122.87
°
γ angle
77.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LaAuCl6
Cs
2.00 · 20.0%
La
1.00 · 10.0%
Au
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-2.1410
eV/atom
Corrected total energy
-38.8510
eV
Raw total energy
-38.8510
eV

Electronic Structure

Indirect band gap
3.6350
eV
Direct band gap
3.7197
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_536_spg2

Decomposition

CsLa2Cl7 CsAuCl3 Cs2LaCl5 Au

Computed at

2022-07-22 01:30:25.483553

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: agm004984841).

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 agm004984841
data_agm004984841
_cell_length_a     7.56746
_cell_length_b     8.02047
_cell_length_c     8.74993
_cell_angle_alpha  120.02042
_cell_angle_beta   122.86926
_cell_angle_gamma  77.69035
_cell_volume       384.97028
_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
  Cs1 Cs 0.79592 0.28394 0.54158 1.00000
  Cs2 Cs 0.20407 0.71674 0.45815 1.00000
  La1 La 0.99980 0.00040 0.99973 1.00000
  Au1 Au 0.49981 0.50052 0.99981 1.00000
  Cl1 Cl 0.78320 0.89523 0.11147 1.00000
  Cl2 Cl 0.73578 0.75497 0.58650 1.00000
  Cl3 Cl 0.21674 0.10545 0.88819 1.00000
  Cl4 Cl 0.78651 0.34517 0.97871 1.00000
  Cl5 Cl 0.26403 0.24579 0.41295 1.00000
  Cl6 Cl 0.21310 0.65573 0.02085 1.00000
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