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Li2PaTeO7

Alexandria ALEX

Alex-ID: agm004873373 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Li2PaTeO7
Alex-ID
agm004873373
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
122.00
ų
Cell a
3.8997
Å
Cell b
3.8997
Å
Cell c
8.4828
Å
α angle
103.29
°
β angle
103.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PaTeO7
Li
2.00 · 18.2%
Pa
1.00 · 9.1%
Te
1.00 · 9.1%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3994
eV/atom
Formation energy
-2.1679
eV/atom
Corrected total energy
-75.0222
eV
Raw total energy
-70.1062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
2.3903
Total magnetisation
1.0274
μB

Additional Information

Prototype ID

ABC2D7_238_spg119

Decomposition

Pa2TeO8 Li2TeO4 LiO8 LiPa3O8

Computed at

2022-07-01 08:02:22.213924

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: agm004873373).

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 agm004873373
data_agm004873373
_cell_length_a     3.89969
_cell_length_b     3.89969
_cell_length_c     8.48281
_cell_angle_alpha  103.28873
_cell_angle_beta   103.28873
_cell_angle_gamma  90.00000
_cell_volume       121.99686
_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 0.88233 0.88233 0.76467 1.00000
  Li2 Li 0.11767 0.11767 0.23533 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.25000 0.75000 0.50000 1.00000
  O1 O 0.12926 0.62926 0.25851 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.37074 0.87074 0.74149 1.00000
  O4 O 0.75980 0.75980 0.51960 1.00000
  O5 O 0.56839 0.06839 0.13679 1.00000
  O6 O 0.24020 0.24020 0.48040 1.00000
  O7 O 0.93161 0.43161 0.86321 1.00000
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