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Li4Mg(TeO4)3

Alexandria ALEX

Alex-ID: agm045674983 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula
Li4Mg(TeO4)3
Alex-ID
agm045674983
Elements
4
Sites
20
Space group
P2 (#3)
Crystal system
monoclinic
Volume
224.69
ų
Cell a
5.0352
Å
Cell b
8.6148
Å
Cell c
5.1806
Å
α angle
90.00
°
β angle
89.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg(TeO4)3
Li
4.00 · 20.0%
Mg
1.00 · 5.0%
Te
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-1.9521
eV/atom
Corrected total energy
-117.2161
eV
Raw total energy
-108.7886
eV

Electronic Structure

Indirect band gap
1.3837
eV
Direct band gap
1.3837
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0127
μB

Additional Information

Prototype ID

AB3C4D12_140_spg3

Decomposition

Li2TeO4 MgTeO4

Computed at

2024-12-22 03:05:18

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: agm045674983).

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 agm045674983
data_agm045674983
_cell_length_a     5.03523
_cell_length_b     8.61480
_cell_length_c     5.18055
_cell_angle_alpha  90.00000
_cell_angle_beta   89.08133
_cell_angle_gamma  90.00000
_cell_volume       224.69027
_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 0.28016 0.50000 1.00000
  Li2 Li 0.50000 0.14789 0.50000 1.00000
  Li3 Li 0.00000 0.70410 0.00000 1.00000
  Li4 Li 0.50000 0.81883 0.00000 1.00000
  Mg1 Mg 0.00000 0.89606 0.50000 1.00000
  Te1 Te 0.50000 0.39271 0.00000 1.00000
  Te2 Te 0.50000 0.59881 0.50000 1.00000
  Te3 Te 0.00000 0.07053 0.00000 1.00000
  O1 O 0.26551 0.73772 0.66293 1.00000
  O2 O 0.29912 0.41777 0.67962 1.00000
  O3 O 0.18934 0.09397 0.68732 1.00000
  O4 O 0.71029 0.56381 0.82104 1.00000
  O5 O 0.79148 0.91564 0.83749 1.00000
  O6 O 0.74524 0.24607 0.84085 1.00000
  O7 O 0.25476 0.24607 0.15915 1.00000
  O8 O 0.20852 0.91564 0.16251 1.00000
  O9 O 0.28971 0.56381 0.17896 1.00000
  O10 O 0.81066 0.09397 0.31268 1.00000
  O11 O 0.70088 0.41777 0.32038 1.00000
  O12 O 0.73449 0.73772 0.33707 1.00000
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