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LiTiAl(P2O7)2

Alexandria ALEX

Alex-ID: agm011023697 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiTiAl(P2O7)2
Alex-ID
agm011023697
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
262.59
ų
Cell a
4.8846
Å
Cell b
6.9593
Å
Cell c
8.0186
Å
α angle
89.89
°
β angle
90.40
°
γ angle
105.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiAl(P2O7)2
Li
1.00 · 4.8%
Ti
1.00 · 4.8%
Al
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-2.9239
eV/atom
Corrected total energy
-166.0098
eV
Raw total energy
-156.1777
eV

Electronic Structure

Indirect band gap
2.7597
eV
Direct band gap
2.7648
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4E14_9_spg1

Decomposition

LiPO3 TiP2O7 AlPO4

Computed at

2024-04-07 14:04:32

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: agm011023697).

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 agm011023697
data_agm011023697
_cell_length_a     4.88462
_cell_length_b     6.95930
_cell_length_c     8.01863
_cell_angle_alpha  89.88960
_cell_angle_beta   90.40341
_cell_angle_gamma  105.55472
_cell_volume       262.59149
_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 0.28069 0.06342 0.83639 1.00000
  Ti1 Ti 0.22091 0.72568 0.48456 1.00000
  Al1 Al 0.79498 0.27520 0.99883 1.00000
  P1 P 0.38056 0.49399 0.80908 1.00000
  P2 P 0.24112 0.11245 0.22280 1.00000
  P3 P 0.76041 0.88589 0.73823 1.00000
  P4 P 0.62177 0.49434 0.30152 1.00000
  O1 O 0.03621 0.83975 0.68361 1.00000
  O2 O 0.16553 0.92607 0.33434 1.00000
  O3 O 0.13135 0.45168 0.92625 1.00000
  O4 O 0.28989 0.51792 0.62790 1.00000
  O5 O 0.43356 0.63946 0.31288 1.00000
  O6 O 0.56494 0.90740 0.59349 1.00000
  O7 O 0.58492 0.71136 0.85922 1.00000
  O8 O 0.42859 0.27643 0.35106 1.00000
  O9 O 0.42964 0.09379 0.07408 1.00000
  O10 O 0.55475 0.34076 0.82046 1.00000
  O11 O 0.72976 0.48198 0.12726 1.00000
  O12 O 0.85731 0.54627 0.43443 1.00000
  O13 O 0.84860 0.07015 0.84998 1.00000
  O14 O 0.97790 0.17363 0.17205 1.00000
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