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CsNa(TcO4)2

Alexandria ALEX

Alex-ID: agm004875108 · Space group: R-3m (#166)

Basic Information

Formula
CsNa(TcO4)2
Alex-ID
agm004875108
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.19
ų
Cell a
6.1313
Å
Cell b
6.1402
Å
Cell c
7.9615
Å
α angle
67.02
°
β angle
67.35
°
γ angle
60.05
°

Composition

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

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-2.1111
eV/atom
Corrected total energy
-87.9062
eV
Raw total energy
-82.2879
eV

Electronic Structure

Indirect band gap
3.3263
eV
Direct band gap
3.3507
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

CsNa(TcO4)2

Computed at

2023-01-06 06:21:03.217531

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: agm004875108).

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 agm004875108
data_agm004875108
_cell_length_a     6.13132
_cell_length_b     6.14020
_cell_length_c     7.96145
_cell_angle_alpha  67.01802
_cell_angle_beta   67.35235
_cell_angle_gamma  60.04784
_cell_volume       232.19475
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.27799 0.27572 0.16830 1.00000
  Tc2 Tc 0.72201 0.72428 0.83170 1.00000
  O1 O 0.90340 0.44136 0.75183 1.00000
  O2 O 0.64246 0.63978 0.07530 1.00000
  O3 O 0.09660 0.55864 0.24817 1.00000
  O4 O 0.35754 0.36022 0.92470 1.00000
  O5 O 0.56337 0.09286 0.24698 1.00000
  O6 O 0.43663 0.90714 0.75302 1.00000
  O7 O 0.09679 0.09286 0.24698 1.00000
  O8 O 0.90321 0.90714 0.75302 1.00000
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