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La2As3Ir4Au

Alexandria ALEX

Alex-ID: agm004535533 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
La2As3Ir4Au
Alex-ID
agm004535533
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
193.90
ų
Cell a
4.2404
Å
Cell b
4.2404
Å
Cell c
10.7837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2As3Ir4Au
La
2.00 · 20.0%
As
3.00 · 30.0%
Ir
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.6514
eV/atom
Corrected total energy
-69.0387
eV
Raw total energy
-69.0387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1274
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

La(AsIr)2 La14Au51 LaAs Ir

Computed at

2022-06-21 02:16:04.123832

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: agm004535533).

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 agm004535533
data_agm004535533
_cell_length_a     4.24039
_cell_length_b     4.24039
_cell_length_c     10.78374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.90151
_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 0.50000 0.00000 0.25534 1.00000
  La2 La 0.00000 0.50000 0.74466 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.87016 1.00000
  As3 As 0.00000 0.50000 0.12984 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.65036 1.00000
  Ir4 Ir 0.00000 0.50000 0.34964 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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