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LiTi2Zn2(PO5)2

Alexandria ALEX

Alex-ID: agm005272133 · Space group: P-1 (#2)

Basic Information

Formula
LiTi2Zn2(PO5)2
Alex-ID
agm005272133
Elements
5
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
202.05
ų
Cell a
5.4998
Å
Cell b
5.5658
Å
Cell c
7.4248
Å
α angle
107.26
°
β angle
109.62
°
γ angle
92.16
°

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
0.2321
eV/atom
Formation energy
-2.5165
eV/atom
Corrected total energy
-123.4418
eV
Raw total energy
-116.4189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0774
eV
DOS at Fermi level
4.7201
Total magnetisation
2.9202
μB

Additional Information

Prototype ID

AB2C2D2E10_28_spg2

Decomposition

Zn3(PO4)2 LiZnPO4 ZnP2 TiO2

Computed at

2023-05-07 11:28:13.885240

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: agm005272133).

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 agm005272133
data_agm005272133
_cell_length_a     5.49979
_cell_length_b     5.56578
_cell_length_c     7.42478
_cell_angle_alpha  107.25544
_cell_angle_beta   109.62126
_cell_angle_gamma  92.16479
_cell_volume       202.04608
_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 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.34922 0.42669 0.76637 1.00000
  Zn2 Zn 0.65078 0.57331 0.23363 1.00000
  P1 P 0.85384 0.60515 0.73084 1.00000
  P2 P 0.14616 0.39485 0.26916 1.00000
  O1 O 0.67976 0.68390 0.86132 1.00000
  O2 O 0.77562 0.73304 0.56229 1.00000
  O3 O 0.32024 0.31610 0.13868 1.00000
  O4 O 0.22438 0.26696 0.43771 1.00000
  O5 O 0.18183 0.68738 0.35988 1.00000
  O6 O 0.84868 0.30281 0.13855 1.00000
  O7 O 0.81817 0.31262 0.64012 1.00000
  O8 O 0.15132 0.69719 0.86145 1.00000
  O9 O 0.60706 0.91904 0.25566 1.00000
  O10 O 0.39294 0.08096 0.74434 1.00000
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