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Li4FeBi(TeO6)2

Alexandria ALEX

Alex-ID: agm003225199 · Space group: P1 (#1)

Basic Information

Formula
Li4FeBi(TeO6)2
Alex-ID
agm003225199
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.20
ų
Cell a
5.2235
Å
Cell b
5.5020
Å
Cell c
7.6133
Å
α angle
85.75
°
β angle
89.99
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4FeBi(TeO6)2
Li
4.00 · 20.0%
Fe
1.00 · 5.0%
Bi
1.00 · 5.0%
Te
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-1.7908
eV/atom
Corrected total energy
-121.5958
eV
Raw total energy
-110.4354
eV

Electronic Structure

Indirect band gap
0.8704
eV
Direct band gap
0.8832
eV
DOS at Fermi level
-0.1244
Total magnetisation
4.9449
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Li3Bi3(TeO6)2 Li2TeO4 Li4TeO5 Fe2TeO6 LiO8

Computed at

2021-12-07 20:51:23.986606

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: agm003225199).

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 agm003225199
data_agm003225199
_cell_length_a     5.22346
_cell_length_b     5.50196
_cell_length_c     7.61329
_cell_angle_alpha  85.74646
_cell_angle_beta   89.99466
_cell_angle_gamma  89.79369
_cell_volume       218.19618
_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 0.50477 0.10019 0.31397 1.00000
  Li2 Li 0.49709 0.08761 0.76440 1.00000
  Li3 Li 0.99242 0.56453 0.76387 1.00000
  Li4 Li 0.00333 0.55828 0.30781 1.00000
  Fe1 Fe 0.50124 0.51771 0.50399 1.00000
  Bi1 Bi 0.99909 0.00355 0.00554 1.00000
  Te1 Te 0.99999 0.00084 0.50078 1.00000
  Te2 Te 0.49978 0.50115 0.99993 1.00000
  O1 O 0.64620 0.17306 0.06562 1.00000
  O2 O 0.30494 0.17815 0.54974 1.00000
  O3 O 0.80395 0.29096 0.43369 1.00000
  O4 O 0.20089 0.32157 0.90961 1.00000
  O5 O 0.37168 0.48699 0.23550 1.00000
  O6 O 0.62682 0.46787 0.76129 1.00000
  O7 O 0.82684 0.64721 0.06220 1.00000
  O8 O 0.17482 0.68657 0.54913 1.00000
  O9 O 0.71008 0.80895 0.42662 1.00000
  O10 O 0.32791 0.80286 0.91393 1.00000
  O11 O 0.14922 0.97997 0.26123 1.00000
  O12 O 0.85894 0.96440 0.74234 1.00000
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