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LaPO

Alexandria ALEX

Alex-ID: agm005687068 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaPO
Alex-ID
agm005687068
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
115.76
ų
Cell a
4.1044
Å
Cell b
4.1192
Å
Cell c
7.1484
Å
α angle
90.00
°
β angle
73.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPO
La
2.00 · 33.3%
P
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5621
eV/atom
Corrected total energy
-45.9634
eV
Raw total energy
-44.5588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2292
eV
DOS at Fermi level
1.2061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_627_spg63

Decomposition

LaPO

Computed at

2023-06-18 04:30:18.723455

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: agm005687068).

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 agm005687068
data_agm005687068
_cell_length_a     4.10445
_cell_length_b     4.11918
_cell_length_c     7.14836
_cell_angle_alpha  89.99993
_cell_angle_beta   73.29669
_cell_angle_gamma  90.00000
_cell_volume       115.75758
_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 0.90236 0.13353 0.90300 1.00000
  La2 La 0.22481 0.63353 0.25779 1.00000
  P1 P 0.59707 0.13353 0.51403 1.00000
  P2 P 0.53010 0.63353 0.64677 1.00000
  O1 O 0.81234 0.63353 0.08280 1.00000
  O2 O 0.31483 0.13353 0.07800 1.00000
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