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La8InAu4

Alexandria ALEX

Alex-ID: agm097620883 · Space group: Pm (#6)

Basic Information

Formula
La8InAu4
Alex-ID
agm097620883
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
410.73
ų
Cell a
5.0154
Å
Cell b
9.9732
Å
Cell c
10.1526
Å
α angle
126.02
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8InAu4
La
8.00 · 61.5%
In
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.4811
eV/atom
Corrected total energy
-61.5523
eV
Raw total energy
-61.5523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1155_spg6

Decomposition

La7Au3 La3In LaAu

Computed at

2025-06-16 04:01:26

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: agm097620883).

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 agm097620883
data_agm097620883
_cell_length_a     5.01539
_cell_length_b     9.97322
_cell_length_c     10.15259
_cell_angle_alpha  126.02207
_cell_angle_beta   89.99373
_cell_angle_gamma  90.00216
_cell_volume       410.72669
_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 0.69249 0.18098 0.35534 1.00000
  La2 La 0.69236 0.15575 0.72237 1.00000
  La3 La 0.69223 0.62314 0.38271 1.00000
  La4 La 0.69239 0.68391 0.85018 1.00000
  La5 La 0.19225 0.31603 0.09040 1.00000
  La6 La 0.19244 0.40742 0.70387 1.00000
  La7 La 0.19229 0.74430 0.17870 1.00000
  La8 La 0.19232 0.85811 0.69455 1.00000
  In1 In 0.69223 0.07084 0.98704 1.00000
  Au1 Au 0.19228 0.93472 0.03559 1.00000
  Au2 Au 0.19234 0.03411 0.51641 1.00000
  Au3 Au 0.69227 0.51169 0.02469 1.00000
  Au4 Au 0.19211 0.47901 0.45816 1.00000
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