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LiTi2Zn2(PO5)2

Alexandria ALEX

Alex-ID: agm005288422 · Space group: P1 (#1)

Basic Information

Formula
LiTi2Zn2(PO5)2
Alex-ID
agm005288422
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.80
ų
Cell a
5.4957
Å
Cell b
5.7067
Å
Cell c
7.5334
Å
α angle
109.14
°
β angle
109.06
°
γ angle
92.72
°

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
0.2447
eV/atom
Formation energy
-2.5040
eV/atom
Corrected total energy
-123.2292
eV
Raw total energy
-116.2063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0522
eV
DOS at Fermi level
4.9482
Total magnetisation
2.9280
μB

Additional Information

Prototype ID

AB2C2D2E10_29_spg1

Decomposition

Zn3(PO4)2 LiZnPO4 ZnP2 TiO2

Computed at

2023-05-07 11:31:40.756585

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: agm005288422).

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 agm005288422
data_agm005288422
_cell_length_a     5.49568
_cell_length_b     5.70674
_cell_length_c     7.53339
_cell_angle_alpha  109.13601
_cell_angle_beta   109.05913
_cell_angle_gamma  92.71650
_cell_volume       207.79507
_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 0.66882 0.33064 0.36614 1.00000
  Ti1 Ti 0.50902 0.97677 0.50396 1.00000
  Ti2 Ti 0.48187 0.99423 0.98949 1.00000
  Zn1 Zn 0.23540 0.34244 0.72937 1.00000
  Zn2 Zn 0.81639 0.70698 0.20077 1.00000
  P1 P 0.85255 0.61295 0.74897 1.00000
  P2 P 0.14645 0.37740 0.26480 1.00000
  O1 O 0.71304 0.69253 0.90336 1.00000
  O2 O 0.73953 0.70449 0.57294 1.00000
  O3 O 0.29711 0.28860 0.12263 1.00000
  O4 O 0.24810 0.27422 0.43827 1.00000
  O5 O 0.18441 0.67490 0.34566 1.00000
  O6 O 0.83862 0.31285 0.16336 1.00000
  O7 O 0.82462 0.31776 0.65328 1.00000
  O8 O 0.15765 0.69260 0.85469 1.00000
  O9 O 0.59262 0.94415 0.25849 1.00000
  O10 O 0.41965 0.07631 0.74889 1.00000
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