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LaAs2Au

Alexandria ALEX

Alex-ID: agm003263239 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
LaAs2Au
Alex-ID
agm003263239
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
182.54
ų
Cell a
10.8625
Å
Cell b
10.8606
Å
Cell c
4.1790
Å
α angle
78.93
°
β angle
78.88
°
γ angle
22.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAs2Au
La
2.00 · 25.0%
As
4.00 · 50.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8197
eV/atom
Corrected total energy
-41.6024
eV
Raw total energy
-41.6024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0424
eV
DOS at Fermi level
1.7909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_173_spg42

Decomposition

LaAs2Au

Computed at

2021-12-03 06:59:17.886835

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: agm003263239).

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 agm003263239
data_agm003263239
_cell_length_a     10.86253
_cell_length_b     10.86064
_cell_length_c     4.17904
_cell_angle_alpha  78.93398
_cell_angle_beta   78.88293
_cell_angle_gamma  22.18309
_cell_volume       182.53523
_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 0.11125 0.12473 0.88875 1.00000
  La2 La 0.87527 0.88875 0.12473 1.00000
  As1 As 0.33144 0.34499 0.66856 1.00000
  As2 As 0.65501 0.66856 0.34499 1.00000
  As3 As 0.50777 0.49223 0.06139 1.00000
  As4 As 0.93861 0.06139 0.49223 1.00000
  Au1 Au 0.74868 0.75132 0.75132 1.00000
  Au2 Au 0.24868 0.25132 0.25132 1.00000
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