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La2ScAlAu6

Alexandria ALEX

Alex-ID: agm004943545 · Space group: P-1 (#2)

Basic Information

Formula
La2ScAlAu6
Alex-ID
agm004943545
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
225.64
ų
Cell a
5.4732
Å
Cell b
8.4658
Å
Cell c
7.0740
Å
α angle
63.01
°
β angle
50.59
°
γ angle
73.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ScAlAu6
La
2.00 · 20.0%
Sc
1.00 · 10.0%
Al
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.6361
eV/atom
Corrected total energy
-45.9574
eV
Raw total energy
-45.9574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
6.1221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_473_spg2

Decomposition

LaAu2 La(AlAu)2 ScAu2

Computed at

2023-01-10 08:42:01.585787

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: agm004943545).

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 agm004943545
data_agm004943545
_cell_length_a     5.47324
_cell_length_b     8.46576
_cell_length_c     7.07399
_cell_angle_alpha  63.01041
_cell_angle_beta   50.58841
_cell_angle_gamma  73.74733
_cell_volume       225.64336
_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 0.27044 0.80856 0.36222 1.00000
  La2 La 0.72956 0.19144 0.63778 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50419 0.85673 0.71538 1.00000
  Au2 Au 0.90647 0.68654 0.95895 1.00000
  Au3 Au 0.20626 0.38611 0.55923 1.00000
  Au4 Au 0.49581 0.14327 0.28462 1.00000
  Au5 Au 0.09353 0.31346 0.04105 1.00000
  Au6 Au 0.79374 0.61389 0.44077 1.00000
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