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LiLa2As3Ir4

Alexandria ALEX

Alex-ID: agm004536244 · Space group: P-4m2 (#115)

Basic Information

Formula
LiLa2As3Ir4
Alex-ID
agm004536244
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
185.13
ų
Cell a
4.1940
Å
Cell b
4.1940
Å
Cell c
10.5250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa2As3Ir4
Li
1.00 · 10.0%
La
2.00 · 20.0%
As
3.00 · 30.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.7766
eV/atom
Corrected total energy
-68.9276
eV
Raw total energy
-68.9276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9290
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Li3LaAs2 La(AsIr)2 LaAs Ir

Computed at

2022-06-21 07:44:10.435679

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: agm004536244).

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 agm004536244
data_agm004536244
_cell_length_a     4.19398
_cell_length_b     4.19398
_cell_length_c     10.52500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.12922
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  La1 La 0.50000 0.00000 0.25763 1.00000
  La2 La 0.00000 0.50000 0.74237 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.86462 1.00000
  As3 As 0.00000 0.50000 0.13538 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 0.63479 1.00000
  Ir4 Ir 0.00000 0.50000 0.36521 1.00000
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