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Li4Fe3TeO12

Alexandria ALEX

Alex-ID: agm005221925 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula
Li4Fe3TeO12
Alex-ID
agm005221925
Elements
4
Sites
20
Space group
P2 (#3)
Crystal system
monoclinic
Volume
206.09
ų
Cell a
8.2982
Å
Cell b
4.9414
Å
Cell c
5.0277
Å
α angle
88.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Fe3TeO12
Li
4.00 · 20.0%
Fe
3.00 · 15.0%
Te
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-1.6491
eV/atom
Corrected total energy
-128.6649
eV
Raw total energy
-112.0384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0838
eV
DOS at Fermi level
5.1786
Total magnetisation
10.0114
μB

Additional Information

Prototype ID

AB3C4D12_15_spg3

Decomposition

Li4TeO5 Fe2TeO6 LiO8 Fe2O3

Computed at

2023-05-08 03:04:49.643199

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: agm005221925).

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 agm005221925
data_agm005221925
_cell_length_a     8.29824
_cell_length_b     4.94143
_cell_length_c     5.02772
_cell_angle_alpha  88.47197
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.08945
_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 0.30179 0.00000 0.00000 1.00000
  Li2 Li 0.19890 0.50000 0.00000 1.00000
  Li3 Li 0.66688 0.00000 0.50000 1.00000
  Li4 Li 0.78990 0.50000 0.50000 1.00000
  Fe1 Fe 0.58154 0.50000 0.00000 1.00000
  Fe2 Fe 0.09739 0.00000 0.50000 1.00000
  Fe3 Fe 0.39858 0.50000 0.50000 1.00000
  Te1 Te 0.89528 0.00000 0.00000 1.00000
  O1 O 0.73988 0.75839 0.83975 1.00000
  O2 O 0.41120 0.69535 0.81659 1.00000
  O3 O 0.07513 0.80088 0.82661 1.00000
  O4 O 0.57300 0.30970 0.68617 1.00000
  O5 O 0.91391 0.20919 0.67520 1.00000
  O6 O 0.25121 0.24873 0.64943 1.00000
  O7 O 0.25121 0.75127 0.35057 1.00000
  O8 O 0.91391 0.79081 0.32480 1.00000
  O9 O 0.57300 0.69030 0.31383 1.00000
  O10 O 0.07513 0.19912 0.17339 1.00000
  O11 O 0.41120 0.30465 0.18341 1.00000
  O12 O 0.73988 0.24161 0.16025 1.00000
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