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Li3Sc3TcO8

Alexandria ALEX

Alex-ID: agm004683071 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Sc3TcO8
Alex-ID
agm004683071
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.49
ų
Cell a
6.2344
Å
Cell b
6.2342
Å
Cell c
6.1179
Å
α angle
120.64
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sc3TcO8
Li
3.00 · 20.0%
Sc
3.00 · 20.0%
Tc
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-2.9892
eV/atom
Corrected total energy
-119.6059
eV
Raw total energy
-113.9875
eV

Electronic Structure

Indirect band gap
0.9445
eV
Direct band gap
1.1673
eV
DOS at Fermi level
-0.0316
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Li2TcO3 LiScO2 Sc2O3

Computed at

2023-02-08 17:57:15.442021

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: agm004683071).

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 agm004683071
data_agm004683071
_cell_length_a     6.23442
_cell_length_b     6.23416
_cell_length_c     6.11787
_cell_angle_alpha  120.63978
_cell_angle_beta   89.99979
_cell_angle_gamma  120.00195
_cell_volume       166.48619
_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 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25830 0.51661 0.27499 1.00000
  O2 O 0.74170 0.48339 0.72501 1.00000
  O3 O 0.76578 0.53156 0.27718 1.00000
  O4 O 0.23422 0.46844 0.72282 1.00000
  O5 O 0.76578 0.01131 0.27717 1.00000
  O6 O 0.23422 0.98869 0.72283 1.00000
  O7 O 0.24554 0.01131 0.27717 1.00000
  O8 O 0.75446 0.98869 0.72283 1.00000
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