Navigation

HEAS Data Platform · Materials Science Database

LiLaAs2Rh5

Alexandria ALEX

Alex-ID: agm005148712 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiLaAs2Rh5
Alex-ID
agm005148712
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
158.83
ų
Cell a
4.1748
Å
Cell b
4.1748
Å
Cell c
9.1126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaAs2Rh5
Li
1.00 · 11.1%
La
1.00 · 11.1%
As
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
-0.4972
eV/atom
Corrected total energy
-57.3724
eV
Raw total energy
-57.3724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

LaRh3 La2As4Rh7 LiAsRh2 La7As12Rh17

Computed at

2023-01-08 08:54:48.266426

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: agm005148712).

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 agm005148712
data_agm005148712
_cell_length_a     4.17484
_cell_length_b     4.17484
_cell_length_c     9.11258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.82603
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.13851 1.00000
  As2 As 0.50000 0.50000 0.86149 1.00000
  Rh1 Rh 0.00000 0.50000 0.26404 1.00000
  Rh2 Rh 0.50000 0.00000 0.26404 1.00000
  Rh3 Rh 0.00000 0.50000 0.73596 1.00000
  Rh4 Rh 0.50000 0.00000 0.73596 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link