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NaTcO4

Alexandria ALEX

Alex-ID: agm003733672 · Space group: I4_1/a (#88)

Basic Information

Formula
NaTcO4
Alex-ID
agm003733672
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
177.81
ų
Cell a
5.4431
Å
Cell b
5.4457
Å
Cell c
7.1282
Å
α angle
112.47
°
β angle
112.45
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTcO4
Na
2.00 · 16.7%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-2.0736
eV/atom
Corrected total energy
-87.9193
eV
Raw total energy
-82.3010
eV

Electronic Structure

Indirect band gap
2.7679
eV
Direct band gap
2.7679
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3_spg88

Decomposition

NaTcO4

Computed at

2022-04-24 15:50:37.479993

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: agm003733672).

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 agm003733672
data_agm003733672
_cell_length_a     5.44308
_cell_length_b     5.44570
_cell_length_c     7.12819
_cell_angle_alpha  112.46547
_cell_angle_beta   112.45387
_cell_angle_gamma  89.98003
_cell_volume       177.81016
_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 0.37499 0.62498 0.24998 1.00000
  Na2 Na 0.62501 0.37502 0.75002 1.00000
  Tc1 Tc 0.12499 0.87500 0.74999 1.00000
  Tc2 Tc 0.87501 0.12500 0.25001 1.00000
  O1 O 0.91853 0.27564 0.08576 1.00000
  O2 O 0.66726 0.81010 0.08576 1.00000
  O3 O 0.27578 0.66726 0.58573 1.00000
  O4 O 0.72422 0.33274 0.41427 1.00000
  O5 O 0.19006 0.08150 0.41426 1.00000
  O6 O 0.33274 0.18990 0.91424 1.00000
  O7 O 0.80994 0.91850 0.58574 1.00000
  O8 O 0.08147 0.72436 0.91424 1.00000
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