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Na(TcO2)4

Alexandria ALEX

Alex-ID: agm006044153 · Space group: Cm (#8)

Basic Information

Formula
Na(TcO2)4
Alex-ID
agm006044153
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.82
ų
Cell a
2.7936
Å
Cell b
7.4324
Å
Cell c
7.5263
Å
α angle
88.03
°
β angle
79.30
°
γ angle
79.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(TcO2)4
Na
1.00 · 7.7%
Tc
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-1.7976
eV/atom
Corrected total energy
-105.8173
eV
Raw total energy
-100.1990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.6913
Total magnetisation
-0.0533
μB

Additional Information

Prototype ID

AB4C8_166_spg12

Decomposition

Na(TcO2)2 TcO2

Computed at

2023-08-30 17:27:10.808107

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: agm006044153).

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 agm006044153
data_agm006044153
_cell_length_a     2.79358
_cell_length_b     7.43238
_cell_length_c     7.52627
_cell_angle_alpha  88.03201
_cell_angle_beta   79.30454
_cell_angle_gamma  79.16781
_cell_volume       150.81688
_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 0.54475 0.97177 0.93873 1.00000
  Tc1 Tc 0.34152 0.46332 0.85364 1.00000
  Tc2 Tc 0.84878 0.78524 0.51720 1.00000
  Tc3 Tc 0.16903 0.17533 0.48662 1.00000
  Tc4 Tc 0.67623 0.49609 0.15146 1.00000
  O1 O 0.18169 0.34870 0.28792 1.00000
  O2 O 0.53197 0.29881 0.63725 1.00000
  O3 O 0.48533 0.66136 0.36797 1.00000
  O4 O 0.83509 0.61238 0.71744 1.00000
  O5 O 0.87487 0.28453 0.96572 1.00000
  O6 O 0.19681 0.94883 0.65755 1.00000
  O7 O 0.14437 0.67481 0.03645 1.00000
  O8 O 0.81469 0.01121 0.35942 1.00000
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