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RbTl(TcO4)2

Alexandria ALEX

Alex-ID: agm077775437 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
RbTl(TcO4)2
Alex-ID
agm077775437
Elements
4
Sites
24
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
518.65
ų
Cell a
6.6838
Å
Cell b
7.0307
Å
Cell c
11.7686
Å
α angle
90.00
°
β angle
110.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl(TcO4)2
Rb
2.00 · 8.3%
Tl
2.00 · 8.3%
Tc
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.9747
eV/atom
Corrected total energy
-174.8558
eV
Raw total energy
-163.6192
eV

Electronic Structure

Indirect band gap
2.9537
eV
Direct band gap
2.9537
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_242_spg13

Decomposition

TlTcO4 RbTcO4

Computed at

2025-01-12 23:47:27

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: agm077775437).

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 agm077775437
data_agm077775437
_cell_length_a     6.68375
_cell_length_b     7.03068
_cell_length_c     11.76857
_cell_angle_alpha  90.00000
_cell_angle_beta   110.30574
_cell_angle_gamma  90.00000
_cell_volume       518.65291
_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 0.33789 0.25000 1.00000
  Rb2 Rb 0.50000 0.66211 0.75000 1.00000
  Tl1 Tl 0.00000 0.87955 0.25000 1.00000
  Tl2 Tl 0.00000 0.12045 0.75000 1.00000
  Tc1 Tc 0.68906 0.21401 0.94945 1.00000
  Tc2 Tc 0.31094 0.21401 0.55055 1.00000
  Tc3 Tc 0.68906 0.78599 0.44945 1.00000
  Tc4 Tc 0.31094 0.78599 0.05055 1.00000
  O1 O 0.16337 0.61900 0.09691 1.00000
  O2 O 0.72619 0.00553 0.38999 1.00000
  O3 O 0.83663 0.61900 0.40309 1.00000
  O4 O 0.27381 0.00553 0.11001 1.00000
  O5 O 0.27381 0.99447 0.61001 1.00000
  O6 O 0.83663 0.38100 0.90309 1.00000
  O7 O 0.72619 0.99447 0.88999 1.00000
  O8 O 0.16337 0.38100 0.59691 1.00000
  O9 O 0.57872 0.71919 0.10876 1.00000
  O10 O 0.42128 0.71919 0.39124 1.00000
  O11 O 0.57872 0.28081 0.60876 1.00000
  O12 O 0.42128 0.28081 0.89124 1.00000
  O13 O 0.22766 0.79991 0.89268 1.00000
  O14 O 0.77234 0.79991 0.60732 1.00000
  O15 O 0.22766 0.20009 0.39268 1.00000
  O16 O 0.77234 0.20009 0.10732 1.00000
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