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LaP3O7

Alexandria ALEX

Alex-ID: agm005236979 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LaP3O7
Alex-ID
agm005236979
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
433.38
ų
Cell a
6.8578
Å
Cell b
9.6513
Å
Cell c
7.5820
Å
α angle
117.10
°
β angle
100.13
°
γ angle
93.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaP3O7
La
2.00 · 9.1%
P
6.00 · 27.3%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
-2.7443
eV/atom
Corrected total energy
-172.1046
eV
Raw total energy
-162.2726
eV

Electronic Structure

Indirect band gap
2.5386
eV
Direct band gap
2.5571
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_416_spg2

Decomposition

La2P4O13 La(PO3)3 P

Computed at

2023-05-09 13:20:00.687405

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: agm005236979).

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 agm005236979
data_agm005236979
_cell_length_a     6.85782
_cell_length_b     9.65134
_cell_length_c     7.58198
_cell_angle_alpha  117.10269
_cell_angle_beta   100.12669
_cell_angle_gamma  93.94048
_cell_volume       433.37681
_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 0.57400 0.85462 0.72228 1.00000
  La2 La 0.42600 0.14538 0.27772 1.00000
  P1 P 0.10902 0.94634 0.72977 1.00000
  P2 P 0.89098 0.05366 0.27023 1.00000
  P3 P 0.13498 0.79824 0.26884 1.00000
  P4 P 0.86502 0.20176 0.73116 1.00000
  P5 P 0.40628 0.49212 0.79714 1.00000
  P6 P 0.59372 0.50788 0.20286 1.00000
  O1 O 0.92695 0.85803 0.74311 1.00000
  O2 O 0.07305 0.14197 0.25689 1.00000
  O3 O 0.29858 0.98877 0.89820 1.00000
  O4 O 0.70142 0.01123 0.10180 1.00000
  O5 O 0.93435 0.89744 0.27938 1.00000
  O6 O 0.06565 0.10256 0.72062 1.00000
  O7 O 0.31343 0.91039 0.28151 1.00000
  O8 O 0.68657 0.08961 0.71849 1.00000
  O9 O 0.45316 0.34601 0.62441 1.00000
  O10 O 0.54684 0.65399 0.37559 1.00000
  O11 O 0.48506 0.64479 0.79913 1.00000
  O12 O 0.51494 0.35521 0.20087 1.00000
  O13 O 0.18611 0.84046 0.52983 1.00000
  O14 O 0.81389 0.15954 0.47017 1.00000
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