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LaP2

Alexandria ALEX

Alex-ID: agm005542018 · Space group: P2_1/c (#14)

Basic Information

Formula
LaP2
Alex-ID
agm005542018
Elements
2
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
273.62
ų
Cell a
4.1386
Å
Cell b
6.6658
Å
Cell c
10.0068
Å
α angle
90.00
°
β angle
97.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaP2
La
4.00 · 33.3%
P
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.0894
eV/atom
Corrected total energy
-76.0611
eV
Raw total energy
-76.0611
eV

Electronic Structure

Indirect band gap
0.0971
eV
Direct band gap
0.9205
eV
DOS at Fermi level
0.4552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_497_spg14

Decomposition

LaP2

Computed at

2023-05-28 13:34:11.142782

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: agm005542018).

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 agm005542018
data_agm005542018
_cell_length_a     4.13859
_cell_length_b     6.66579
_cell_length_c     10.00684
_cell_angle_alpha  90.00000
_cell_angle_beta   97.61620
_cell_angle_gamma  90.00000
_cell_volume       273.62310
_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 0.72178 0.18146 0.63967 1.00000
  La2 La 0.77822 0.68146 0.86033 1.00000
  La3 La 0.27822 0.81854 0.36033 1.00000
  La4 La 0.22178 0.31854 0.13967 1.00000
  P1 P 0.19644 0.83370 0.66358 1.00000
  P2 P 0.30356 0.33370 0.83642 1.00000
  P3 P 0.80356 0.16630 0.33642 1.00000
  P4 P 0.69644 0.66630 0.16358 1.00000
  P5 P 0.64510 0.12115 0.95391 1.00000
  P6 P 0.85490 0.62115 0.54609 1.00000
  P7 P 0.35490 0.87885 0.04609 1.00000
  P8 P 0.14510 0.37885 0.45391 1.00000
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