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La6InAu2

Alexandria ALEX

Alex-ID: agm005805741 · Space group: Immm (#71)

Basic Information

Formula
La6InAu2
Alex-ID
agm005805741
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
582.03
ų
Cell a
9.1282
Å
Cell b
9.1282
Å
Cell c
9.1282
Å
α angle
104.82
°
β angle
110.06
°
γ angle
113.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6InAu2
La
12.00 · 66.7%
In
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.4546
eV/atom
Corrected total energy
-85.9616
eV
Raw total energy
-85.9616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
25.4236
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

La7Au3 La3In LaAu

Computed at

2023-07-08 06:13:40.771817

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: agm005805741).

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 agm005805741
data_agm005805741
_cell_length_a     9.12824
_cell_length_b     9.12824
_cell_length_c     9.12824
_cell_angle_alpha  104.81736
_cell_angle_beta   110.06360
_cell_angle_gamma  113.65310
_cell_volume       582.02545
_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 0.53574 0.71695 0.81879 1.00000
  La2 La 0.46426 0.28305 0.18121 1.00000
  La3 La 0.10184 0.28305 0.81879 1.00000
  La4 La 0.89816 0.71695 0.18121 1.00000
  La5 La 0.80549 0.75734 0.56283 1.00000
  La6 La 0.19451 0.24266 0.43717 1.00000
  La7 La 0.19451 0.75734 0.95186 1.00000
  La8 La 0.80549 0.24266 0.04814 1.00000
  La9 La 0.70449 0.37684 0.67234 1.00000
  La10 La 0.29551 0.62316 0.32766 1.00000
  La11 La 0.29551 0.96785 0.67234 1.00000
  La12 La 0.70449 0.03215 0.32766 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.36936 0.86936 1.00000
  Au2 Au 0.50000 0.63064 0.13064 1.00000
  Au3 Au 0.65599 1.00000 0.65599 1.00000
  Au4 Au 0.34401 0.00000 0.34401 1.00000
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