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LiTaNb(AgO3)2

Alexandria ALEX

Alex-ID: agm005252237 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
LiTaNb(AgO3)2
Alex-ID
agm005252237
Elements
5
Sites
11
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
137.98
ų
Cell a
4.0651
Å
Cell b
4.1284
Å
Cell c
8.2217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTaNb(AgO3)2
Li
1.00 · 9.1%
Ta
1.00 · 9.1%
Nb
1.00 · 9.1%
Ag
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3588
eV/atom
Formation energy
-2.0763
eV/atom
Corrected total energy
-82.1269
eV
Raw total energy
-77.9132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
3.2843
Total magnetisation
0.4187
μB

Additional Information

Prototype ID

ABCD2E6_49_spg25

Decomposition

Nb13AgO33 Ag2O LiTaO3 Ag

Computed at

2023-04-21 10:18:22.931727

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: agm005252237).

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 agm005252237
data_agm005252237
_cell_length_a     4.06515
_cell_length_b     4.12836
_cell_length_c     8.22169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.97969
_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 0.00000 0.50000 0.03754 1.00000
  Ta1 Ta 0.50000 0.50000 0.26780 1.00000
  Nb1 Nb 0.50000 0.50000 0.74720 1.00000
  Ag1 Ag 0.00000 0.00000 0.90830 1.00000
  Ag2 Ag 0.00000 0.00000 0.48392 1.00000
  O1 O 0.00000 0.50000 0.75641 1.00000
  O2 O 0.00000 0.50000 0.26079 1.00000
  O3 O 0.50000 0.50000 0.01608 1.00000
  O4 O 0.50000 0.50000 0.50677 1.00000
  O5 O 0.50000 0.00000 0.74525 1.00000
  O6 O 0.50000 0.00000 0.26993 1.00000
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