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RbLi(TcO4)2

Alexandria ALEX

Alex-ID: agm004874837 · Space group: C2/m (#12)

Basic Information

Formula
RbLi(TcO4)2
Alex-ID
agm004874837
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.14
ų
Cell a
5.6524
Å
Cell b
6.6347
Å
Cell c
7.6371
Å
α angle
63.53
°
β angle
68.28
°
γ angle
64.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi(TcO4)2
Rb
1.00 · 8.3%
Li
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-2.1049
eV/atom
Corrected total energy
-88.5382
eV
Raw total energy
-82.9199
eV

Electronic Structure

Indirect band gap
3.2174
eV
Direct band gap
3.2203
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_514_spg12

Decomposition

LiTcO4 RbTcO4

Computed at

2023-01-01 22:26:37.218866

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: agm004874837).

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 agm004874837
data_agm004874837
_cell_length_a     5.65242
_cell_length_b     6.63465
_cell_length_c     7.63711
_cell_angle_alpha  63.52907
_cell_angle_beta   68.28051
_cell_angle_gamma  64.78747
_cell_volume       226.14098
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.30799 0.22068 0.16334 1.00000
  Tc2 Tc 0.69201 0.77932 0.83666 1.00000
  O1 O 0.85057 0.64007 0.65878 1.00000
  O2 O 0.67686 0.57000 0.07629 1.00000
  O3 O 0.14943 0.35993 0.34122 1.00000
  O4 O 0.32314 0.43000 0.92371 1.00000
  O5 O 0.63225 0.03818 0.19534 1.00000
  O6 O 0.36775 0.96182 0.80466 1.00000
  O7 O 0.13422 0.03818 0.19534 1.00000
  O8 O 0.86578 0.96182 0.80466 1.00000
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