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BaTcH6

Alexandria ALEX

Alex-ID: agm076188319 · Space group: Pm (#6)

Basic Information

Formula
BaTcH6
Alex-ID
agm076188319
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
77.97
ų
Cell a
5.4266
Å
Cell b
3.4096
Å
Cell c
5.4126
Å
α angle
89.99
°
β angle
90.01
°
γ angle
128.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTcH6
Ba
1.00 · 12.5%
Tc
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.2038
eV/atom
Corrected total energy
-33.3579
eV
Raw total energy
-33.3579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

Ba2TcH6 Tc4H3 H2

Computed at

2025-06-27 11:23:58

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: agm076188319).

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 agm076188319
data_agm076188319
_cell_length_a     5.42655
_cell_length_b     3.40960
_cell_length_c     5.41264
_cell_angle_alpha  89.98871
_cell_angle_beta   90.01042
_cell_angle_gamma  128.86856
_cell_volume       77.97290
_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 0.46488 0.12109 0.52859 1.00000
  Tc1 Tc 0.92920 0.08788 0.03409 1.00000
  H1 H 0.75228 0.40837 0.03344 1.00000
  H2 H 0.59453 0.74881 0.87699 1.00000
  H3 H 0.00141 0.16032 0.35112 1.00000
  H4 H 0.57578 0.73033 0.16753 1.00000
  H5 H 0.02347 0.18297 0.72222 1.00000
  H6 H 0.15845 0.81024 0.03602 1.00000
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