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La8Al4Au

Alexandria ALEX

Alex-ID: agm098065612 · Space group: Cm (#8)

Basic Information

Formula
La8Al4Au
Alex-ID
agm098065612
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
366.56
ų
Cell a
3.7332
Å
Cell b
10.7410
Å
Cell c
10.8334
Å
α angle
59.72
°
β angle
90.01
°
γ angle
100.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Al4Au
La
8.00 · 61.5%
Al
4.00 · 30.8%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.2776
eV/atom
Corrected total energy
-61.2877
eV
Raw total energy
-61.2877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

LaAl La7Au3 La

Computed at

2025-06-02 07:21:23

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: agm098065612).

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 agm098065612
data_agm098065612
_cell_length_a     3.73319
_cell_length_b     10.74099
_cell_length_c     10.83343
_cell_angle_alpha  59.71650
_cell_angle_beta   90.01118
_cell_angle_gamma  100.57949
_cell_volume       366.55551
_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 0.35276 0.18586 0.14995 1.00000
  La2 La 0.50639 0.59501 0.20253 1.00000
  La3 La 0.31814 0.70958 0.64518 1.00000
  La4 La 0.35212 0.18616 0.66400 1.00000
  La5 La 0.73582 0.81858 0.33239 1.00000
  La6 La 0.77111 0.29717 0.35139 1.00000
  La7 La 0.54842 0.40017 0.79989 1.00000
  La8 La 0.73647 0.81830 0.84929 1.00000
  Al1 Al 0.83009 0.09107 0.95441 1.00000
  Al2 Al 0.03804 0.50134 0.99674 1.00000
  Al3 Al 0.03710 0.50155 0.50177 1.00000
  Al4 Al 0.04684 0.00374 0.49814 1.00000
  Au1 Au 0.22670 0.89149 0.05431 1.00000
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