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La6Si2AuI3

Alexandria ALEX

Alex-ID: agm004599073 · Space group: C2/m (#12)

Basic Information

Formula
La6Si2AuI3
Alex-ID
agm004599073
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.22
ų
Cell a
7.7388
Å
Cell b
7.7388
Å
Cell c
8.0314
Å
α angle
99.29
°
β angle
99.29
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Si2AuI3
La
6.00 · 50.0%
Si
2.00 · 16.7%
Au
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.9635
eV/atom
Corrected total energy
-59.9002
eV
Raw total energy
-59.9002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0588
eV
DOS at Fermi level
10.4499
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La2SiI La7Au3 La3SiI3 LaAu

Computed at

2022-06-29 16:30:33.463896

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: agm004599073).

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 agm004599073
data_agm004599073
_cell_length_a     7.73877
_cell_length_b     7.73877
_cell_length_c     8.03137
_cell_angle_alpha  99.29402
_cell_angle_beta   99.29402
_cell_angle_gamma  120.00011
_cell_volume       394.21910
_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 0.93049 0.58852 0.79034 1.00000
  La2 La 0.72701 0.72701 0.21040 1.00000
  La3 La 0.06951 0.41148 0.20966 1.00000
  La4 La 0.58852 0.93049 0.79034 1.00000
  La5 La 0.27299 0.27299 0.78960 1.00000
  La6 La 0.41148 0.06951 0.20966 1.00000
  Si1 Si 0.33365 0.66635 0.00000 1.00000
  Si2 Si 0.66635 0.33365 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16709 0.83291 0.50000 1.00000
  I2 I 0.83291 0.16709 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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