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HEAS Data Platform · Materials Science Database

LiTiV3Ni(PO4)6

Alexandria ALEX

Alex-ID: agm010430744 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
LiTiV3Ni(PO4)6
Alex-ID
agm010430744
Elements
6
Sites
72
Space group
R32 (#155)
Crystal system
trigonal
Volume
888.24
ų
Cell a
14.7055
Å
Cell b
14.7055
Å
Cell c
14.7055
Å
α angle
34.04
°
β angle
34.04
°
γ angle
34.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiV3Ni(PO4)6
Li
2.00 · 2.8%
Ti
2.00 · 2.8%
V
6.00 · 8.3%
Ni
2.00 · 2.8%
P
12.00 · 16.7%
O
48.00 · 66.7%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-2.6471
eV/atom
Corrected total energy
-579.3982
eV
Raw total energy
-531.2683
eV

Electronic Structure

Indirect band gap
0.0293
eV
Direct band gap
0.0437
eV
DOS at Fermi level
14.0423
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABCD3E6F24_0_spg155

Decomposition

V2Ni(PO5)2 TiP2O7 LiVP2O7

Computed at

2025-02-27 13:54:48

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: agm010430744).

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 agm010430744
data_agm010430744
_cell_length_a     14.70550
_cell_length_b     14.70550
_cell_length_c     14.70550
_cell_angle_alpha  34.03918
_cell_angle_beta   34.03918
_cell_angle_gamma  34.03918
_cell_volume       888.24290
_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 0.62593 0.62593 0.62593 1.00000
  Li2 Li 0.37407 0.37407 0.37407 1.00000
  Ti1 Ti 0.19610 0.19610 0.19610 1.00000
  Ti2 Ti 0.80390 0.80390 0.80390 1.00000
  V1 V 0.55468 0.55468 0.55468 1.00000
  V2 V 0.44532 0.44532 0.44532 1.00000
  V3 V 0.05361 0.05361 0.05361 1.00000
  V4 V 0.30412 0.30412 0.30412 1.00000
  V5 V 0.94639 0.94639 0.94639 1.00000
  V6 V 0.69588 0.69588 0.69588 1.00000
  Ni1 Ni 0.12450 0.12450 0.12450 1.00000
  Ni2 Ni 0.87550 0.87550 0.87550 1.00000
  P1 P 0.24625 0.54353 0.95793 1.00000
  P2 P 0.20859 0.79141 0.50000 1.00000
  P3 P 0.45647 0.75375 0.04207 1.00000
  P4 P 0.75375 0.04207 0.45647 1.00000
  P5 P 0.29252 0.00000 0.70748 1.00000
  P6 P 0.70748 0.29252 0.00000 1.00000
  P7 P 0.54353 0.95793 0.24625 1.00000
  P8 P 0.95793 0.24625 0.54353 1.00000
  P9 P 0.50000 0.20859 0.79141 1.00000
  P10 P 0.79141 0.50000 0.20859 1.00000
  P11 P 0.04207 0.45647 0.75375 1.00000
  P12 P 0.00000 0.70748 0.29252 1.00000
  O1 O 0.21866 0.03972 0.83367 1.00000
  O2 O 0.16633 0.96028 0.78134 1.00000
  O3 O 0.41393 0.56964 0.77104 1.00000
  O4 O 0.34341 0.72913 0.51898 1.00000
  O5 O 0.18129 0.97836 0.32715 1.00000
  O6 O 0.51898 0.34341 0.72913 1.00000
  O7 O 0.72913 0.51898 0.34341 1.00000
  O8 O 0.27087 0.65659 0.48102 1.00000
  O9 O 0.48102 0.27087 0.65659 1.00000
  O10 O 0.65659 0.48102 0.27087 1.00000
  O11 O 0.22896 0.43036 0.58607 1.00000
  O12 O 0.27333 0.92977 0.06037 1.00000
  O13 O 0.43036 0.58607 0.22896 1.00000
  O14 O 0.58607 0.22896 0.43036 1.00000
  O15 O 0.92977 0.06037 0.27333 1.00000
  O16 O 0.16891 0.51898 0.31510 1.00000
  O17 O 0.31510 0.16891 0.51898 1.00000
  O18 O 0.48102 0.83109 0.68490 1.00000
  O19 O 0.51898 0.31510 0.16891 1.00000
  O20 O 0.83367 0.21866 0.03972 1.00000
  O21 O 0.68490 0.48102 0.83109 1.00000
  O22 O 0.03972 0.83367 0.21866 1.00000
  O23 O 0.27270 0.47506 0.09069 1.00000
  O24 O 0.47506 0.09069 0.27270 1.00000
  O25 O 0.78134 0.16633 0.96028 1.00000
  O26 O 0.96028 0.78134 0.16633 1.00000
  O27 O 0.21824 0.40670 0.03135 1.00000
  O28 O 0.56964 0.77104 0.41393 1.00000
  O29 O 0.40670 0.03135 0.21824 1.00000
  O30 O 0.72667 0.93963 0.07023 1.00000
  O31 O 0.77104 0.41393 0.56964 1.00000
  O32 O 0.93963 0.07023 0.72667 1.00000
  O33 O 0.07023 0.72667 0.93963 1.00000
  O34 O 0.32715 0.18129 0.97836 1.00000
  O35 O 0.67285 0.02164 0.81871 1.00000
  O36 O 0.81871 0.67285 0.02164 1.00000
  O37 O 0.97836 0.32715 0.18129 1.00000
  O38 O 0.02164 0.81871 0.67285 1.00000
  O39 O 0.59330 0.78176 0.96865 1.00000
  O40 O 0.78176 0.96865 0.59330 1.00000
  O41 O 0.96865 0.59330 0.78176 1.00000
  O42 O 0.52494 0.72730 0.90931 1.00000
  O43 O 0.72730 0.90931 0.52494 1.00000
  O44 O 0.06037 0.27333 0.92977 1.00000
  O45 O 0.90931 0.52494 0.72730 1.00000
  O46 O 0.83109 0.68490 0.48102 1.00000
  O47 O 0.09069 0.27270 0.47506 1.00000
  O48 O 0.03135 0.21824 0.40670 1.00000
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