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LiNb2(PO5)2

Alexandria ALEX

Alex-ID: agm005290750 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
LiNb2(PO5)2
Alex-ID
agm005290750
Elements
4
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
213.67
ų
Cell a
6.5073
Å
Cell b
6.5073
Å
Cell c
5.0459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNb2(PO5)2
Li
1.00 · 6.7%
Nb
2.00 · 13.3%
P
2.00 · 13.3%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-2.7755
eV/atom
Corrected total energy
-124.0878
eV
Raw total energy
-117.0649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7236
Total magnetisation
1.0002
μB

Additional Information

Prototype ID

AB2C2D10_85_spg115

Decomposition

Nb12O29 NbPO5 NbP Li3PO4

Computed at

2023-05-06 22:11:38.316318

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: agm005290750).

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 agm005290750
data_agm005290750
_cell_length_a     6.50733
_cell_length_b     6.50733
_cell_length_c     5.04593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.67165
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.23253 1.00000
  Nb2 Nb 0.00000 0.50000 0.76747 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  O1 O 0.30552 0.50000 0.67544 1.00000
  O2 O 0.69448 0.50000 0.67544 1.00000
  O3 O 0.00000 0.50000 0.11436 1.00000
  O4 O 0.50000 0.00000 0.88564 1.00000
  O5 O 0.00000 0.81567 0.69133 1.00000
  O6 O 0.00000 0.18433 0.69133 1.00000
  O7 O 0.50000 0.30552 0.32456 1.00000
  O8 O 0.81567 0.00000 0.30867 1.00000
  O9 O 0.18433 0.00000 0.30867 1.00000
  O10 O 0.50000 0.69448 0.32456 1.00000
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