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Na3Y2TcO6

Alexandria ALEX

Alex-ID: agm004623949 · Space group: C2/m (#12)

Basic Information

Formula
Na3Y2TcO6
Alex-ID
agm004623949
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.32
ų
Cell a
5.6698
Å
Cell b
5.6698
Å
Cell c
5.9107
Å
α angle
99.22
°
β angle
99.22
°
γ angle
118.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Y2TcO6
Na
3.00 · 25.0%
Y
2.00 · 16.7%
Tc
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-2.5769
eV/atom
Corrected total energy
-87.9218
eV
Raw total energy
-83.7080
eV

Electronic Structure

Indirect band gap
0.1217
eV
Direct band gap
0.3278
eV
DOS at Fermi level
1.4758
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaYO2 Na2TcO3 Y2O3 Tc

Computed at

2022-06-28 13:06:16.076263

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: agm004623949).

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 agm004623949
data_agm004623949
_cell_length_a     5.66977
_cell_length_b     5.66977
_cell_length_c     5.91069
_cell_angle_alpha  99.22349
_cell_angle_beta   99.22349
_cell_angle_gamma  118.63775
_cell_volume       158.32172
_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
  Na1 Na 0.15958 0.84042 0.50000 1.00000
  Na2 Na 0.84042 0.15958 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.32706 0.67294 0.00000 1.00000
  Y2 Y 0.67294 0.32706 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  O1 O 0.91936 0.60023 0.77861 1.00000
  O2 O 0.76076 0.76076 0.20224 1.00000
  O3 O 0.08064 0.39977 0.22139 1.00000
  O4 O 0.60023 0.91936 0.77861 1.00000
  O5 O 0.23924 0.23924 0.79776 1.00000
  O6 O 0.39977 0.08064 0.22139 1.00000
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