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LaAs2Au3

Alexandria ALEX

Alex-ID: agm035986983 · Space group: C2/m (#12)

Basic Information

Formula
LaAs2Au3
Alex-ID
agm035986983
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.22
ų
Cell a
8.8447
Å
Cell b
8.8447
Å
Cell c
10.4825
Å
α angle
85.42
°
β angle
94.58
°
γ angle
150.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAs2Au3
La
3.00 · 16.7%
As
6.00 · 33.3%
Au
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.5158
eV/atom
Corrected total energy
-81.4597
eV
Raw total energy
-81.4597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
3.2759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2241_spg12

Decomposition

LaAs2Au Au

Computed at

2025-04-13 13:34:11

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: agm035986983).

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 agm035986983
data_agm035986983
_cell_length_a     8.84473
_cell_length_b     8.84473
_cell_length_c     10.48251
_cell_angle_alpha  85.41874
_cell_angle_beta   94.58126
_cell_angle_gamma  150.91842
_cell_volume       397.22442
_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 0.79877 0.20123 0.31297 1.00000
  La2 La 0.20123 0.79877 0.68703 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  As1 As 0.81458 0.18542 0.90295 1.00000
  As2 As 0.18542 0.81458 0.09705 1.00000
  As3 As 0.53045 0.46955 0.79256 1.00000
  As4 As 0.46955 0.53045 0.20744 1.00000
  As5 As 0.65151 0.34849 0.49256 1.00000
  As6 As 0.34849 0.65151 0.50744 1.00000
  Au1 Au 0.01653 0.98347 0.66528 1.00000
  Au2 Au 0.98347 0.01653 0.33472 1.00000
  Au3 Au 0.84053 0.15947 0.63704 1.00000
  Au4 Au 0.15947 0.84053 0.36296 1.00000
  Au5 Au 0.37936 0.62064 0.82437 1.00000
  Au6 Au 0.62064 0.37936 0.17563 1.00000
  Au7 Au 0.50000 0.50000 0.50000 1.00000
  Au8 Au 0.66593 0.33407 0.90701 1.00000
  Au9 Au 0.33407 0.66593 0.09299 1.00000
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