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La4P2I3

Alexandria ALEX

Alex-ID: agm005694376 · Space group: P-3m1 (#164)

Basic Information

Formula
La4P2I3
Alex-ID
agm005694376
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
314.00
ų
Cell a
4.3262
Å
Cell b
4.3262
Å
Cell c
19.3724
Å
α angle
90.05
°
β angle
89.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4P2I3
La
4.00 · 44.4%
P
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.5389
eV/atom
Corrected total energy
-49.0297
eV
Raw total energy
-49.0297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

La2PI2 La2PI

Computed at

2023-06-27 23:06:14.050790

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: agm005694376).

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 agm005694376
data_agm005694376
_cell_length_a     4.32621
_cell_length_b     4.32621
_cell_length_c     19.37241
_cell_angle_alpha  90.05135
_cell_angle_beta   89.94865
_cell_angle_gamma  120.00073
_cell_volume       313.99730
_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 0.33365 0.66635 0.87707 1.00000
  La2 La 0.99918 0.00082 0.28329 1.00000
  La3 La 0.00082 0.99918 0.71671 1.00000
  La4 La 0.66635 0.33365 0.12293 1.00000
  P1 P 0.66723 0.33277 0.79947 1.00000
  P2 P 0.33277 0.66723 0.20053 1.00000
  I1 I 0.66568 0.33432 0.39404 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33432 0.66568 0.60596 1.00000
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