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LiTlP2O7

Alexandria ALEX

Alex-ID: agm022201732 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiTlP2O7
Alex-ID
agm022201732
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
303.22
ų
Cell a
5.0159
Å
Cell b
8.7978
Å
Cell c
7.2776
Å
α angle
90.00
°
β angle
109.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlP2O7
Li
2.00 · 9.1%
Tl
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3656
eV/atom
Corrected total energy
-151.6569
eV
Raw total energy
-141.8248
eV

Electronic Structure

Indirect band gap
2.3775
eV
Direct band gap
2.5186
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_4_spg4

Decomposition

LiPO3 TlPO4

Computed at

2025-01-02 16:33:12

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: agm022201732).

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 agm022201732
data_agm022201732
_cell_length_a     5.01593
_cell_length_b     8.79783
_cell_length_c     7.27764
_cell_angle_alpha  90.00000
_cell_angle_beta   109.23961
_cell_angle_gamma  90.00000
_cell_volume       303.22015
_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 0.68950 0.60364 0.15874 1.00000
  Li2 Li 0.31050 0.10364 0.84126 1.00000
  Tl1 Tl 0.29048 0.75039 0.76507 1.00000
  Tl2 Tl 0.70952 0.25039 0.23493 1.00000
  P1 P 0.90489 0.93166 0.03800 1.00000
  P2 P 0.09511 0.43166 0.96200 1.00000
  P3 P 0.70601 0.54147 0.57820 1.00000
  P4 P 0.29399 0.04147 0.42180 1.00000
  O1 O 0.72504 0.78587 0.00648 1.00000
  O2 O 0.27496 0.28587 0.99352 1.00000
  O3 O 0.27525 0.57706 0.99748 1.00000
  O4 O 0.72475 0.07706 0.00252 1.00000
  O5 O 0.08913 0.92281 0.26809 1.00000
  O6 O 0.91087 0.42281 0.73191 1.00000
  O7 O 0.57193 0.05598 0.37922 1.00000
  O8 O 0.42807 0.55598 0.62078 1.00000
  O9 O 0.66136 0.46975 0.37773 1.00000
  O10 O 0.33864 0.96975 0.62227 1.00000
  O11 O 0.14932 0.19660 0.40948 1.00000
  O12 O 0.85068 0.69660 0.59052 1.00000
  O13 O 0.88884 0.43548 0.07721 1.00000
  O14 O 0.11116 0.93548 0.92279 1.00000
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