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LiNbFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011028633 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiNbFe(P2O7)2
Alex-ID
agm011028633
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
285.40
ų
Cell a
4.9897
Å
Cell b
6.9800
Å
Cell c
8.5966
Å
α angle
88.94
°
β angle
88.39
°
γ angle
72.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNbFe(P2O7)2
Li
1.00 · 4.8%
Nb
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-2.6809
eV/atom
Corrected total energy
-167.7999
eV
Raw total energy
-155.2348
eV

Electronic Structure

Indirect band gap
1.3811
eV
Direct band gap
1.3888
eV
DOS at Fermi level
-0.0019
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

LiFe(PO3)3 LiNb3Fe(PO4)6

Computed at

2024-04-07 15:26:03

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: agm011028633).

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 agm011028633
data_agm011028633
_cell_length_a     4.98970
_cell_length_b     6.98002
_cell_length_c     8.59656
_cell_angle_alpha  88.94045
_cell_angle_beta   88.39134
_cell_angle_gamma  72.48980
_cell_volume       285.40111
_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 0.17651 0.29640 0.90087 1.00000
  Nb1 Nb 0.20415 0.27916 0.49544 1.00000
  Fe1 Fe 0.78142 0.73935 0.00506 1.00000
  P1 P 0.38709 0.48989 0.17556 1.00000
  P2 P 0.23077 0.90837 0.77847 1.00000
  P3 P 0.77832 0.09503 0.27370 1.00000
  P4 P 0.61238 0.50685 0.69580 1.00000
  O1 O 0.02454 0.16467 0.33441 1.00000
  O2 O 0.15076 0.08397 0.65338 1.00000
  O3 O 0.16739 0.49396 0.05669 1.00000
  O4 O 0.26515 0.47905 0.34626 1.00000
  O5 O 0.39616 0.38836 0.67325 1.00000
  O6 O 0.57586 0.10074 0.41709 1.00000
  O7 O 0.61339 0.26611 0.15533 1.00000
  O8 O 0.44901 0.73846 0.67119 1.00000
  O9 O 0.38277 0.97618 0.90662 1.00000
  O10 O 0.53889 0.64415 0.16526 1.00000
  O11 O 0.75453 0.46895 0.85044 1.00000
  O12 O 0.82690 0.46396 0.55661 1.00000
  O13 O 0.87649 0.90273 0.18936 1.00000
  O14 O 0.98344 0.83690 0.82188 1.00000
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