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Li3LaP2

Alexandria ALEX

Alex-ID: agm005867321 · Space group: C2/m (#12)

Basic Information

Formula
Li3LaP2
Alex-ID
agm005867321
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.39
ų
Cell a
4.0847
Å
Cell b
8.3536
Å
Cell c
7.9447
Å
α angle
55.97
°
β angle
75.10
°
γ angle
75.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3LaP2
Li
6.00 · 50.0%
La
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.9085
eV/atom
Corrected total energy
-53.8796
eV
Raw total energy
-53.8796
eV

Electronic Structure

Indirect band gap
0.1782
eV
Direct band gap
0.4378
eV
DOS at Fermi level
1.1467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Li3LaP2

Computed at

2023-08-22 10:21:11.557844

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: agm005867321).

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 agm005867321
data_agm005867321
_cell_length_a     4.08465
_cell_length_b     8.35364
_cell_length_c     7.94471
_cell_angle_alpha  55.97121
_cell_angle_beta   75.10388
_cell_angle_gamma  75.84870
_cell_volume       215.39461
_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 0.30741 0.46971 0.91548 1.00000
  Li2 Li 0.93776 0.41047 0.71401 1.00000
  Li3 Li 0.60152 0.33950 0.45747 1.00000
  Li4 Li 0.39848 0.66050 0.54253 1.00000
  Li5 Li 0.06224 0.58953 0.28599 1.00000
  Li6 Li 0.69259 0.53029 0.08452 1.00000
  La1 La 0.86851 0.04305 0.21993 1.00000
  La2 La 0.13149 0.95695 0.78007 1.00000
  P1 P 0.47695 0.22697 0.81913 1.00000
  P2 P 0.52305 0.77303 0.18087 1.00000
  P3 P 0.78816 0.72816 0.69553 1.00000
  P4 P 0.21184 0.27184 0.30447 1.00000
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