Navigation

HEAS Data Platform · Materials Science Database

LiTi2Zn2(PO5)2

Alexandria ALEX

Alex-ID: agm005229189 · Space group: P1 (#1)

Basic Information

Formula
LiTi2Zn2(PO5)2
Alex-ID
agm005229189
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
203.20
ų
Cell a
5.6103
Å
Cell b
5.6968
Å
Cell c
7.2382
Å
α angle
109.16
°
β angle
108.76
°
γ angle
93.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi2Zn2(PO5)2
Li
1.00 · 5.9%
Ti
2.00 · 11.8%
Zn
2.00 · 11.8%
P
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.2385
eV/atom
Formation energy
-2.5101
eV/atom
Corrected total energy
-123.3332
eV
Raw total energy
-116.3103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1120
eV
DOS at Fermi level
2.9716
Total magnetisation
2.9607
μB

Additional Information

Prototype ID

AB2C2D2E10_25_spg1

Decomposition

Zn3(PO4)2 LiZnPO4 ZnP2 TiO2

Computed at

2023-05-07 11:32:34.896162

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: agm005229189).

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 agm005229189
data_agm005229189
_cell_length_a     5.61033
_cell_length_b     5.69682
_cell_length_c     7.23816
_cell_angle_alpha  109.16098
_cell_angle_beta   108.75628
_cell_angle_gamma  93.62194
_cell_volume       203.20391
_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 0.41675 0.46226 0.72596 1.00000
  Ti1 Ti 0.49700 0.98821 0.49369 1.00000
  Ti2 Ti 0.52799 0.01162 0.99204 1.00000
  Zn1 Zn 0.05495 0.14169 0.74395 1.00000
  Zn2 Zn 0.82824 0.69810 0.22500 1.00000
  P1 P 0.90664 0.63957 0.75426 1.00000
  P2 P 0.14340 0.36105 0.24499 1.00000
  O1 O 0.77462 0.72937 0.91957 1.00000
  O2 O 0.81680 0.78414 0.59965 1.00000
  O3 O 0.24069 0.24588 0.06363 1.00000
  O4 O 0.24888 0.25496 0.41705 1.00000
  O5 O 0.20724 0.66015 0.33767 1.00000
  O6 O 0.84121 0.31952 0.15184 1.00000
  O7 O 0.80681 0.34757 0.64254 1.00000
  O8 O 0.20120 0.68764 0.84190 1.00000
  O9 O 0.60004 0.92576 0.24833 1.00000
  O10 O 0.39673 0.12426 0.74540 1.00000
Get direct link