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La4In5Au2

Alexandria ALEX

Alex-ID: agm003367705 · Space group: P2/m (#10)

Basic Information

Formula
La4In5Au2
Alex-ID
agm003367705
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
310.59
ų
Cell a
3.7460
Å
Cell b
8.0413
Å
Cell c
10.3415
Å
α angle
94.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4In5Au2
La
4.00 · 36.4%
In
5.00 · 45.5%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.5713
eV/atom
Corrected total energy
-46.3971
eV
Raw total energy
-46.3971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

La2InAu2 LaInAu La3In5

Computed at

2022-02-05 06:08:02.059146

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: agm003367705).

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 agm003367705
data_agm003367705
_cell_length_a     3.74603
_cell_length_b     8.04130
_cell_length_c     10.34150
_cell_angle_alpha  94.42000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.58974
_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 0.50000 0.74774 0.55518 1.00000
  La2 La 0.50000 0.16991 0.87248 1.00000
  La3 La 0.50000 0.25226 0.44482 1.00000
  La4 La 0.50000 0.83009 0.12752 1.00000
  In1 In 0.00000 0.55059 0.30225 1.00000
  In2 In 0.00000 0.19228 0.15895 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.80772 0.84105 1.00000
  In5 In 0.00000 0.44941 0.69775 1.00000
  Au1 Au 0.00000 0.06455 0.63712 1.00000
  Au2 Au 0.00000 0.93545 0.36288 1.00000
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