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Na2TcO3

Alexandria ALEX

Alex-ID: agm071242857 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Na2TcO3
Alex-ID
agm071242857
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
644.67
ų
Cell a
8.6386
Å
Cell b
8.6386
Å
Cell c
8.6386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TcO3
Na
8.00 · 33.3%
Tc
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2761
eV/atom
Formation energy
-1.5894
eV/atom
Corrected total energy
-149.6603
eV
Raw total energy
-141.2329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2468
Total magnetisation
3.9987
μB

Additional Information

Prototype ID

AB2C3_6000_spg212

Decomposition

Na2TcO3

Computed at

2024-08-07 04:25:56.961486

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: agm071242857).

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 agm071242857
data_agm071242857
_cell_length_a     8.63864
_cell_length_b     8.63864
_cell_length_c     8.63864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       644.66839
_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 0.50134 0.50134 0.50134 1.00000
  Na2 Na 0.99866 0.49866 0.00134 1.00000
  Na3 Na 0.49866 0.00134 0.99866 1.00000
  Na4 Na 0.00134 0.99866 0.49866 1.00000
  Na5 Na 0.75134 0.25134 0.24866 1.00000
  Na6 Na 0.74866 0.74866 0.74866 1.00000
  Na7 Na 0.25134 0.24866 0.75134 1.00000
  Na8 Na 0.24866 0.75134 0.25134 1.00000
  Tc1 Tc 0.12500 0.12500 0.12500 1.00000
  Tc2 Tc 0.37500 0.87500 0.62500 1.00000
  Tc3 Tc 0.87500 0.62500 0.37500 1.00000
  Tc4 Tc 0.62500 0.37500 0.87500 1.00000
  O1 O 0.62500 0.22818 0.02182 1.00000
  O2 O 0.87500 0.77182 0.52182 1.00000
  O3 O 0.37500 0.72818 0.47818 1.00000
  O4 O 0.12500 0.27182 0.97818 1.00000
  O5 O 0.02182 0.62500 0.22818 1.00000
  O6 O 0.52182 0.87500 0.77182 1.00000
  O7 O 0.47818 0.37500 0.72818 1.00000
  O8 O 0.97818 0.12500 0.27182 1.00000
  O9 O 0.22818 0.02182 0.62500 1.00000
  O10 O 0.77182 0.52182 0.87500 1.00000
  O11 O 0.72818 0.47818 0.37500 1.00000
  O12 O 0.27182 0.97818 0.12500 1.00000
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