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LaSi2P

Alexandria ALEX

Alex-ID: agm005491367 · Space group: P2_1/m (#11)

Basic Information

Formula
LaSi2P
Alex-ID
agm005491367
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
172.03
ų
Cell a
4.0152
Å
Cell b
4.2596
Å
Cell c
10.1028
Å
α angle
84.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSi2P
La
2.00 · 25.0%
Si
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2996
eV/atom
Formation energy
-0.4883
eV/atom
Corrected total energy
-46.2730
eV
Raw total energy
-46.2730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
3.3356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7495_spg11

Decomposition

Si LaP

Computed at

2023-03-19 04:09:10.425195

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: agm005491367).

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 agm005491367
data_agm005491367
_cell_length_a     4.01522
_cell_length_b     4.25964
_cell_length_c     10.10284
_cell_angle_alpha  84.62476
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.03296
_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 0.25000 0.97117 0.20118 1.00000
  La2 La 0.75000 0.02883 0.79882 1.00000
  Si1 Si 0.25000 0.47050 0.94221 1.00000
  Si2 Si 0.75000 0.52950 0.05779 1.00000
  Si3 Si 0.25000 0.84845 0.51469 1.00000
  Si4 Si 0.75000 0.15155 0.48531 1.00000
  P1 P 0.25000 0.52526 0.70499 1.00000
  P2 P 0.75000 0.47474 0.29501 1.00000
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