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LaAu2

Alexandria ALEX

Alex-ID: agm005509587 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LaAu2
Alex-ID
agm005509587
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
275.66
ų
Cell a
5.8214
Å
Cell b
5.8214
Å
Cell c
9.3926
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAu2
Au
8.00 · 66.7%
La
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1839
eV/atom
Formation energy
-0.6262
eV/atom
Corrected total energy
-53.4427
eV
Raw total energy
-53.4427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

LaAu2

Computed at

2023-04-11 03:21:03

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: agm005509587).

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 agm005509587
data_agm005509587
_cell_length_a     5.82142
_cell_length_b     5.82142
_cell_length_c     9.39262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       275.66072
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.16819 0.33638 0.75000 1.00000
  Au4 Au 0.16819 0.83181 0.75000 1.00000
  Au5 Au 0.33638 0.16819 0.25000 1.00000
  Au6 Au 0.66362 0.83181 0.75000 1.00000
  Au7 Au 0.83181 0.16819 0.25000 1.00000
  Au8 Au 0.83181 0.66362 0.25000 1.00000
  La1 La 0.33333 0.66667 0.04843 1.00000
  La2 La 0.33333 0.66667 0.45157 1.00000
  La3 La 0.66667 0.33333 0.54843 1.00000
  La4 La 0.66667 0.33333 0.95157 1.00000
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