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Li2PrTi2O7

Alexandria ALEX

Alex-ID: agm002284541 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2PrTi2O7
Alex-ID
agm002284541
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.37
ų
Cell a
3.8524
Å
Cell b
3.8524
Å
Cell c
9.7124
Å
α angle
101.43
°
β angle
101.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PrTi2O7
Pr
1.00 · 8.3%
Li
2.00 · 16.7%
O
7.00 · 58.3%
Ti
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-3.1365
eV/atom
Corrected total energy
-96.7466
eV
Raw total energy
-91.8306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.3809
Total magnetisation
0.9081
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Li2TiO3 Pr2Ti2O7 Li4Ti5O12 LiO8

Computed at

2019-01-04 17:53:49

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: agm002284541).

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 agm002284541
data_agm002284541
_cell_length_a     3.85245
_cell_length_b     3.85244
_cell_length_c     9.71240
_cell_angle_alpha  101.43237
_cell_angle_beta   101.43240
_cell_angle_gamma  89.99863
_cell_volume       138.36596
_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
  Pr1 Pr 0.99996 0.99996 0.99995 1.00000
  Li1 Li 0.25022 0.74977 0.50002 1.00000
  Li2 Li 0.74977 0.25022 0.50002 1.00000
  O1 O 0.49998 0.49998 0.99999 1.00000
  O2 O 0.59540 0.09537 0.19064 1.00000
  O3 O 0.09537 0.59540 0.19064 1.00000
  O4 O 0.40456 0.90460 0.80936 1.00000
  O5 O 0.90460 0.40456 0.80936 1.00000
  O6 O 0.28707 0.28707 0.57425 1.00000
  O7 O 0.71292 0.71292 0.42578 1.00000
  Ti1 Ti 0.61597 0.61597 0.23202 1.00000
  Ti2 Ti 0.38400 0.38400 0.76798 1.00000
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