Navigation

HEAS Data Platform · Materials Science Database

La4Au2Cl3

Alexandria ALEX

Alex-ID: agm005694024 · Space group: P-3m1 (#164)

Basic Information

Formula
La4Au2Cl3
Alex-ID
agm005694024
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
284.59
ų
Cell a
4.3526
Å
Cell b
4.3526
Å
Cell c
17.3460
Å
α angle
90.06
°
β angle
89.94
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Au2Cl3
La
4.00 · 44.4%
Au
2.00 · 22.2%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-1.5855
eV/atom
Corrected total energy
-44.2955
eV
Raw total energy
-44.2955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

La2Cl5 La7Au3 LaAu

Computed at

2023-06-26 20:43:32.308692

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: agm005694024).

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 agm005694024
data_agm005694024
_cell_length_a     4.35261
_cell_length_b     4.35261
_cell_length_c     17.34603
_cell_angle_alpha  90.05917
_cell_angle_beta   89.94083
_cell_angle_gamma  120.00130
_cell_volume       284.59298
_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 0.33366 0.66635 0.90099 1.00000
  La2 La 0.99917 0.00083 0.30415 1.00000
  La3 La 0.00083 0.99917 0.69585 1.00000
  La4 La 0.66634 0.33365 0.09901 1.00000
  Au1 Au 0.66723 0.33277 0.79877 1.00000
  Au2 Au 0.33277 0.66723 0.20123 1.00000
  Cl1 Cl 0.66560 0.33440 0.39601 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.33440 0.66560 0.60399 1.00000
Get direct link