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Li3TmTa(SeO6)2

Alexandria ALEX

Alex-ID: agm011246679 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li3TmTa(SeO6)2
Alex-ID
agm011246679
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
219.40
ų
Cell a
5.2353
Å
Cell b
5.5024
Å
Cell c
7.8337
Å
α angle
79.57
°
β angle
84.57
°
γ angle
82.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3TmTa(SeO6)2
Li
3.00 · 15.8%
Tm
1.00 · 5.3%
Ta
1.00 · 5.3%
Se
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-2.1101
eV/atom
Corrected total energy
-128.6377
eV
Raw total energy
-120.2102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
5.7975
Total magnetisation
1.0619
μB

Additional Information

Prototype ID

ABC2D3E12_12_spg1

Decomposition

Li2SeO4 Tm2(SeO4)3 LiO8 TmTaO4 Ta2O5

Computed at

2024-05-29 16:32:33.217068

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: agm011246679).

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 agm011246679
data_agm011246679
_cell_length_a     5.23529
_cell_length_b     5.50241
_cell_length_c     7.83369
_cell_angle_alpha  79.56832
_cell_angle_beta   84.56865
_cell_angle_gamma  82.38578
_cell_volume       219.39740
_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 0.84315 0.46968 0.62078 1.00000
  Li2 Li 0.41157 0.86927 0.63964 1.00000
  Li3 Li 0.46679 0.84921 0.15566 1.00000
  Tm1 Tm 0.24145 0.39782 0.98765 1.00000
  Ta1 Ta 0.91465 0.01257 0.39380 1.00000
  Se1 Se 0.86927 0.95929 0.87623 1.00000
  Se2 Se 0.37710 0.44283 0.45291 1.00000
  O1 O 0.63106 0.87809 0.35872 1.00000
  O2 O 0.77041 0.93504 0.67761 1.00000
  O3 O 0.71759 0.34518 0.41181 1.00000
  O4 O 0.46300 0.48994 0.65505 1.00000
  O5 O 0.58567 0.11527 0.97005 1.00000
  O6 O 0.98514 0.25456 0.82972 1.00000
  O7 O 0.79630 0.68406 0.00758 1.00000
  O8 O 0.34854 0.52005 0.22897 1.00000
  O9 O 0.19370 0.81497 0.86642 1.00000
  O10 O 0.09334 0.09182 0.17802 1.00000
  O11 O 0.10810 0.67929 0.48502 1.00000
  O12 O 0.22189 0.18349 0.51000 1.00000
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