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CsBa(TcO4)2

Alexandria ALEX

Alex-ID: agm004875393 · Space group: R-3m (#166)

Basic Information

Formula
CsBa(TcO4)2
Alex-ID
agm004875393
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.06
ų
Cell a
6.3113
Å
Cell b
6.3318
Å
Cell c
8.0779
Å
α angle
66.50
°
β angle
67.00
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa(TcO4)2
Cs
1.00 · 8.3%
Ba
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-2.3002
eV/atom
Corrected total energy
-90.7798
eV
Raw total energy
-85.1614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
7.5991
Total magnetisation
1.1008
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

BaTcO4 CsTcO4

Computed at

2023-01-07 14:51:27.634538

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: agm004875393).

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 agm004875393
data_agm004875393
_cell_length_a     6.31132
_cell_length_b     6.33179
_cell_length_c     8.07786
_cell_angle_alpha  66.50083
_cell_angle_beta   67.00470
_cell_angle_gamma  60.10691
_cell_volume       249.05932
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.27192 0.26751 0.18865 1.00000
  Tc2 Tc 0.72808 0.73249 0.81135 1.00000
  O1 O 0.90599 0.45207 0.73596 1.00000
  O2 O 0.64684 0.64976 0.05656 1.00000
  O3 O 0.09401 0.54793 0.26404 1.00000
  O4 O 0.35316 0.35024 0.94344 1.00000
  O5 O 0.55350 0.08806 0.26575 1.00000
  O6 O 0.44650 0.91194 0.73425 1.00000
  O7 O 0.09269 0.08806 0.26575 1.00000
  O8 O 0.90731 0.91194 0.73425 1.00000
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