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KTl(TcO4)2

Alexandria ALEX

Alex-ID: agm004875186 · Space group: C2/m (#12)

Basic Information

Formula
KTl(TcO4)2
Alex-ID
agm004875186
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.46
ų
Cell a
6.6908
Å
Cell b
6.7085
Å
Cell c
8.0114
Å
α angle
54.11
°
β angle
65.32
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl(TcO4)2
K
1.00 · 8.3%
Tl
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-1.9627
eV/atom
Corrected total energy
-87.4190
eV
Raw total energy
-81.8007
eV

Electronic Structure

Indirect band gap
2.5410
eV
Direct band gap
2.5410
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

TlTcO4 KTcO4

Computed at

2023-01-03 19:33:23.906539

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: agm004875186).

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 agm004875186
data_agm004875186
_cell_length_a     6.69080
_cell_length_b     6.70852
_cell_length_c     8.01139
_cell_angle_alpha  54.10764
_cell_angle_beta   65.31807
_cell_angle_gamma  60.08733
_cell_volume       248.46015
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.29704 0.21771 0.18822 1.00000
  Tc2 Tc 0.70296 0.78229 0.81178 1.00000
  O1 O 0.86224 0.55455 0.72097 1.00000
  O2 O 0.64996 0.61554 0.08454 1.00000
  O3 O 0.13776 0.44545 0.27903 1.00000
  O4 O 0.35004 0.38446 0.91546 1.00000
  O5 O 0.56449 0.01607 0.27638 1.00000
  O6 O 0.43551 0.98393 0.72362 1.00000
  O7 O 0.14306 0.01607 0.27638 1.00000
  O8 O 0.85694 0.98393 0.72362 1.00000
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