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BaNa(TcO4)2

Alexandria ALEX

Alex-ID: agm004875115 · Space group: C2/m (#12)

Basic Information

Formula
BaNa(TcO4)2
Alex-ID
agm004875115
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.59
ų
Cell a
5.6166
Å
Cell b
5.6166
Å
Cell c
8.1048
Å
α angle
88.02
°
β angle
88.02
°
γ angle
66.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa(TcO4)2
Ba
1.00 · 8.3%
Na
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-2.2642
eV/atom
Corrected total energy
-90.8099
eV
Raw total energy
-85.1916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
7.8217
Total magnetisation
1.1001
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

NaTcO4 BaTcO4

Computed at

2023-01-06 06:02:50.381232

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: agm004875115).

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 agm004875115
data_agm004875115
_cell_length_a     5.61659
_cell_length_b     5.61659
_cell_length_c     8.10476
_cell_angle_alpha  88.01791
_cell_angle_beta   88.01791
_cell_angle_gamma  66.68398
_cell_volume       234.59279
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.63206 0.63206 0.23133 1.00000
  Tc2 Tc 0.36794 0.36794 0.76867 1.00000
  O1 O 0.71241 0.23752 0.77132 1.00000
  O2 O 0.75350 0.75350 0.06378 1.00000
  O3 O 0.72037 0.72037 0.42048 1.00000
  O4 O 0.27963 0.27963 0.57952 1.00000
  O5 O 0.24650 0.24650 0.93622 1.00000
  O6 O 0.23752 0.71241 0.77132 1.00000
  O7 O 0.76248 0.28759 0.22868 1.00000
  O8 O 0.28759 0.76248 0.22868 1.00000
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