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Ba2TcO6

Alexandria ALEX

Alex-ID: agm005594900 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba2TcO6
Alex-ID
agm005594900
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
334.75
ų
Cell a
6.8844
Å
Cell b
6.0101
Å
Cell c
8.1508
Å
α angle
96.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TcO6
Ba
4.00 · 22.2%
Tc
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-2.3457
eV/atom
Corrected total energy
-130.1448
eV
Raw total energy
-121.7173
eV

Electronic Structure

Indirect band gap
0.0933
eV
Direct band gap
0.1590
eV
DOS at Fermi level
5.7513
Total magnetisation
2.1017
μB

Additional Information

Prototype ID

AB2C6_912_spg14

Decomposition

BaO3 Ba3TcO6 Ba(TcO4)2

Computed at

2023-07-09 02:59:00.970751

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: agm005594900).

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 agm005594900
data_agm005594900
_cell_length_a     6.88443
_cell_length_b     6.01014
_cell_length_c     8.15079
_cell_angle_alpha  96.97582
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       334.75378
_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 0.58941 0.04280 0.25308 1.00000
  Ba2 Ba 0.08941 0.45720 0.24692 1.00000
  Ba3 Ba 0.91059 0.54280 0.75308 1.00000
  Ba4 Ba 0.41059 0.95720 0.74692 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  O1 O 0.04671 0.12169 0.72014 1.00000
  O2 O 0.24099 0.12447 0.43596 1.00000
  O3 O 0.36758 0.23497 0.03948 1.00000
  O4 O 0.86758 0.26503 0.46052 1.00000
  O5 O 0.74099 0.37553 0.06404 1.00000
  O6 O 0.54671 0.37831 0.77986 1.00000
  O7 O 0.95329 0.87831 0.27986 1.00000
  O8 O 0.75901 0.87553 0.56404 1.00000
  O9 O 0.63242 0.76503 0.96052 1.00000
  O10 O 0.13242 0.73497 0.53948 1.00000
  O11 O 0.25901 0.62447 0.93596 1.00000
  O12 O 0.45329 0.62169 0.22014 1.00000
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