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Li4TiNb(SeO6)2

Alexandria ALEX

Alex-ID: agm011362567 · Space group: P1 (#1)

Basic Information

Formula
Li4TiNb(SeO6)2
Alex-ID
agm011362567
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
254.13
ų
Cell a
5.7402
Å
Cell b
6.0415
Å
Cell c
8.2476
Å
α angle
77.65
°
β angle
81.77
°
γ angle
65.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TiNb(SeO6)2
Li
4.00 · 20.0%
Ti
1.00 · 5.0%
Nb
1.00 · 5.0%
Se
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
-2.1397
eV/atom
Corrected total energy
-134.8935
eV
Raw total energy
-126.4660
eV

Electronic Structure

Indirect band gap
0.2416
eV
Direct band gap
0.2763
eV
DOS at Fermi level
3.5716
Total magnetisation
1.0946
μB

Additional Information

Prototype ID

ABC2D4E12_64_spg1

Decomposition

Li2SeO3 Li2SeO4 Nb2O5 TiO2

Computed at

2024-06-24 11:51:27.072394

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: agm011362567).

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 agm011362567
data_agm011362567
_cell_length_a     5.74020
_cell_length_b     6.04151
_cell_length_c     8.24757
_cell_angle_alpha  77.64691
_cell_angle_beta   81.77243
_cell_angle_gamma  65.68630
_cell_volume       254.13113
_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 0.15177 0.62873 0.10931 1.00000
  Li2 Li 0.74414 0.00161 0.45813 1.00000
  Li3 Li 0.28963 0.49788 0.67336 1.00000
  Li4 Li 0.70546 0.16239 0.07775 1.00000
  Ti1 Ti 0.15468 0.17442 0.31956 1.00000
  Nb1 Nb 0.71362 0.72110 0.84173 1.00000
  Se1 Se 0.13948 0.04562 0.78043 1.00000
  Se2 Se 0.58394 0.61485 0.32688 1.00000
  O1 O 0.84409 0.38087 0.90917 1.00000
  O2 O 0.04691 0.15939 0.58346 1.00000
  O3 O 0.95176 0.06053 0.26029 1.00000
  O4 O 0.86895 0.86014 0.96370 1.00000
  O5 O 0.47120 0.87145 0.41435 1.00000
  O6 O 0.89804 0.73596 0.64521 1.00000
  O7 O 0.47665 0.68007 0.13812 1.00000
  O8 O 0.90293 0.53748 0.31189 1.00000
  O9 O 0.35820 0.72581 0.79022 1.00000
  O10 O 0.49546 0.40632 0.45573 1.00000
  O11 O 0.33423 0.26736 0.15165 1.00000
  O12 O 0.39612 0.12549 0.78637 1.00000
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