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BaTcCl6

Alexandria ALEX

Alex-ID: agm003769332 · Space group: R-3 (#148)

Basic Information

Formula
BaTcCl6
Alex-ID
agm003769332
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
240.77
ų
Cell a
6.6992
Å
Cell b
6.7148
Å
Cell c
7.2861
Å
α angle
62.71
°
β angle
62.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTcCl6
Ba
1.00 · 12.5%
Tc
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-1.8009
eV/atom
Corrected total energy
-34.2191
eV
Raw total energy
-34.2191
eV

Electronic Structure

Indirect band gap
1.1555
eV
Direct band gap
1.2449
eV
DOS at Fermi level
-0.0060
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

TcCl4 BaCl2

Computed at

2022-04-20 00:13:41.403357

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: agm003769332).

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 agm003769332
data_agm003769332
_cell_length_a     6.69916
_cell_length_b     6.71478
_cell_length_c     7.28608
_cell_angle_alpha  62.70870
_cell_angle_beta   62.68942
_cell_angle_gamma  60.00391
_cell_volume       240.77223
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.02361 0.38463 0.77893 1.00000
  Cl2 Cl 0.81158 0.02291 0.77928 1.00000
  Cl3 Cl 0.61433 0.18859 0.22042 1.00000
  Cl4 Cl 0.18842 0.97709 0.22072 1.00000
  Cl5 Cl 0.97639 0.61537 0.22107 1.00000
  Cl6 Cl 0.38567 0.81141 0.77958 1.00000
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