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NaTc2BiO8

Alexandria ALEX

Alex-ID: agm004875114 · Space group: I-4 (#82)

Basic Information

Formula
NaTc2BiO8
Alex-ID
agm004875114
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
166.70
ų
Cell a
5.3160
Å
Cell b
5.3160
Å
Cell c
6.9945
Å
α angle
112.33
°
β angle
112.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTc2BiO8
Na
1.00 · 8.3%
Tc
2.00 · 16.7%
Bi
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-1.8764
eV/atom
Corrected total energy
-88.1139
eV
Raw total energy
-82.4956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0841
eV
DOS at Fermi level
4.3956
Total magnetisation
0.0177
μB

Additional Information

Prototype ID

ABC2D8_848_spg82

Decomposition

NaTcO4 TcBiO4

Computed at

2023-01-06 05:03:48.772535

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: agm004875114).

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 agm004875114
data_agm004875114
_cell_length_a     5.31604
_cell_length_b     5.31604
_cell_length_c     6.99452
_cell_angle_alpha  112.33461
_cell_angle_beta   112.33461
_cell_angle_gamma  90.00000
_cell_volume       166.69534
_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 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.73342 0.82295 0.15712 1.00000
  O2 O 0.42369 0.33416 0.15712 1.00000
  O3 O 0.57544 0.69093 0.66714 1.00000
  O4 O 0.09170 0.97620 0.66714 1.00000
  O5 O 0.02380 0.42456 0.33286 1.00000
  O6 O 0.30907 0.90830 0.33286 1.00000
  O7 O 0.17705 0.57631 0.84288 1.00000
  O8 O 0.66584 0.26658 0.84288 1.00000
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