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LiSm2TeO6

Alexandria ALEX

Alex-ID: agm004949685 · Space group: R3 (#146)

Basic Information

Formula
LiSm2TeO6
Alex-ID
agm004949685
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
137.90
ų
Cell a
5.7482
Å
Cell b
5.7481
Å
Cell c
5.8515
Å
α angle
60.58
°
β angle
60.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm2TeO6
Li
1.00 · 10.0%
Sm
2.00 · 20.0%
Te
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
-2.7470
eV/atom
Corrected total energy
-71.7219
eV
Raw total energy
-67.5082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1526
eV
DOS at Fermi level
4.0608
Total magnetisation
0.4115
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Sm6TeO12 Li3Sm3(TeO6)2 Te

Computed at

2022-07-26 20:50:40.536895

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: agm004949685).

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 agm004949685
data_agm004949685
_cell_length_a     5.74816
_cell_length_b     5.74814
_cell_length_c     5.85150
_cell_angle_alpha  60.58068
_cell_angle_beta   60.58060
_cell_angle_gamma  59.99795
_cell_volume       137.89805
_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 0.80554 0.80556 0.58337 1.00000
  Sm1 Sm 0.53766 0.53766 0.38702 1.00000
  Sm2 Sm 0.03361 0.03359 0.89921 1.00000
  Te1 Te 0.31710 0.31713 0.04867 1.00000
  O1 O 0.59234 0.18643 0.25750 1.00000
  O2 O 0.18643 0.96373 0.25750 1.00000
  O3 O 0.96374 0.59232 0.25749 1.00000
  O4 O 0.44360 0.66649 0.77482 1.00000
  O5 O 0.66649 0.11509 0.77481 1.00000
  O6 O 0.11508 0.44361 0.77481 1.00000
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