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Ba(TcO3)4

Alexandria ALEX

Alex-ID: agm003589350 · Space group: Im-3m (#229)

Basic Information

Formula
Ba(TcO3)4
Alex-ID
agm003589350
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
230.17
ų
Cell a
6.6869
Å
Cell b
6.6869
Å
Cell c
6.6869
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(TcO3)4
Ba
1.00 · 5.9%
Tc
4.00 · 23.5%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
-2.0117
eV/atom
Corrected total energy
-137.0838
eV
Raw total energy
-128.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2574
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB4C12_21_spg71

Decomposition

Ba(TcO4)2 TcO2

Computed at

2022-04-04 01:56:30.384770

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: agm003589350).

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 agm003589350
data_agm003589350
_cell_length_a     6.68693
_cell_length_b     6.68693
_cell_length_c     6.68693
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       230.17493
_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 0.00000 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  Tc3 Tc 0.50000 0.50000 0.50000 1.00000
  Tc4 Tc 0.00000 0.00000 0.50000 1.00000
  O1 O 0.74999 0.24940 0.99939 1.00000
  O2 O 0.24940 0.49941 0.25001 1.00000
  O3 O 0.00061 0.25001 0.75060 1.00000
  O4 O 0.24940 0.99939 0.74999 1.00000
  O5 O 0.99939 0.74999 0.24940 1.00000
  O6 O 0.75060 0.50059 0.74999 1.00000
  O7 O 0.49941 0.25001 0.24940 1.00000
  O8 O 0.50059 0.74999 0.75060 1.00000
  O9 O 0.75060 0.00061 0.25001 1.00000
  O10 O 0.74999 0.75060 0.50059 1.00000
  O11 O 0.25001 0.24940 0.49941 1.00000
  O12 O 0.25001 0.75060 0.00062 1.00000
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