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BaTl(TcO4)2

Alexandria ALEX

Alex-ID: agm004875188 · Space group: C2/m (#12)

Basic Information

Formula
BaTl(TcO4)2
Alex-ID
agm004875188
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.06
ų
Cell a
6.4747
Å
Cell b
6.5857
Å
Cell c
7.8751
Å
α angle
54.03
°
β angle
65.73
°
γ angle
60.56
°

Composition

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

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-2.1080
eV/atom
Corrected total energy
-89.9829
eV
Raw total energy
-84.3646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
6.3890
Total magnetisation
0.9713
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

TlTcO4 BaTcO4

Computed at

2023-01-07 14:57:13.110367

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: agm004875188).

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 agm004875188
data_agm004875188
_cell_length_a     6.47466
_cell_length_b     6.58568
_cell_length_c     7.87509
_cell_angle_alpha  54.02778
_cell_angle_beta   65.72699
_cell_angle_gamma  60.55613
_cell_volume       233.06488
_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 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.29408 0.21619 0.19565 1.00000
  Tc2 Tc 0.70592 0.78381 0.80435 1.00000
  O1 O 0.86858 0.55516 0.70768 1.00000
  O2 O 0.65102 0.61130 0.08667 1.00000
  O3 O 0.13142 0.44484 0.29232 1.00000
  O4 O 0.34899 0.38870 0.91333 1.00000
  O5 O 0.57123 0.99598 0.28897 1.00000
  O6 O 0.42877 0.00402 0.71103 1.00000
  O7 O 0.14381 0.99598 0.28897 1.00000
  O8 O 0.85619 0.00402 0.71103 1.00000
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