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Li2La3(P2Ir)2

Alexandria ALEX

Alex-ID: agm024058387 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Li2La3(P2Ir)2
Alex-ID
agm024058387
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
231.72
ų
Cell a
4.1134
Å
Cell b
4.1134
Å
Cell c
15.8137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2La3(P2Ir)2
Li
2.00 · 18.2%
La
3.00 · 27.3%
P
4.00 · 36.4%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-1.0465
eV/atom
Corrected total energy
-69.4831
eV
Raw total energy
-69.4830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_9_spg164

Decomposition

Li3LaP2 LaPIr LiPIr LaP

Computed at

2024-10-15 21:54:01.974860

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: agm024058387).

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 agm024058387
data_agm024058387
_cell_length_a     4.11337
_cell_length_b     4.11337
_cell_length_c     15.81369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       231.71818
_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 0.66667 0.33333 0.44862 1.00000
  Li2 Li 0.33333 0.66667 0.55138 1.00000
  La1 La 0.00000 0.00000 0.71363 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.00000 0.00000 0.28637 1.00000
  P1 P 0.66667 0.33333 0.14088 1.00000
  P2 P 0.33333 0.66667 0.85912 1.00000
  P3 P 0.66667 0.33333 0.61278 1.00000
  P4 P 0.33333 0.66667 0.38722 1.00000
  Ir1 Ir 0.66667 0.33333 0.86812 1.00000
  Ir2 Ir 0.33333 0.66667 0.13188 1.00000
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