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KRb(TcO4)2

Alexandria ALEX

Alex-ID: agm013402124 · Space group: C2/m (#12)

Basic Information

Formula
KRb(TcO4)2
Alex-ID
agm013402124
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.41
ų
Cell a
6.8522
Å
Cell b
6.8522
Å
Cell c
6.7543
Å
α angle
72.96
°
β angle
107.04
°
γ angle
118.75
°

Composition

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

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-2.1310
eV/atom
Corrected total energy
-88.0389
eV
Raw total energy
-82.4205
eV

Electronic Structure

Indirect band gap
3.3836
eV
Direct band gap
3.4501
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1125
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

RbTcO4 KTcO4

Computed at

2025-01-29 02:49:30

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: agm013402124).

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 agm013402124
data_agm013402124
_cell_length_a     6.85221
_cell_length_b     6.85221
_cell_length_c     6.75426
_cell_angle_alpha  72.95997
_cell_angle_beta   107.04003
_cell_angle_gamma  118.75227
_cell_volume       261.41466
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.69845 0.30155 0.18774 1.00000
  Tc2 Tc 0.30155 0.69845 0.81226 1.00000
  O1 O 0.14479 0.85521 0.72215 1.00000
  O2 O 0.35450 0.64550 0.08692 1.00000
  O3 O 0.85521 0.14479 0.27785 1.00000
  O4 O 0.64550 0.35450 0.91308 1.00000
  O5 O 0.84549 0.55792 0.27840 1.00000
  O6 O 0.15451 0.44208 0.72160 1.00000
  O7 O 0.44208 0.15451 0.27840 1.00000
  O8 O 0.55792 0.84549 0.72160 1.00000
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