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TcHgClO4

Alexandria ALEX

Alex-ID: agm005047892 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TcHgClO4
Alex-ID
agm005047892
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.05
ų
Cell a
6.9137
Å
Cell b
6.9137
Å
Cell c
8.2329
Å
α angle
65.49
°
β angle
65.49
°
γ angle
70.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcHgClO4
Tc
2.00 · 14.3%
Hg
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.5085
eV/atom
Corrected total energy
-84.7458
eV
Raw total energy
-79.1275
eV

Electronic Structure

Indirect band gap
2.5874
eV
Direct band gap
2.6875
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0897
μB

Additional Information

Prototype ID

ABCD4_719_spg12

Decomposition

TcHgClO4

Computed at

2022-07-15 22:43:21.461328

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: agm005047892).

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 agm005047892
data_agm005047892
_cell_length_a     6.91370
_cell_length_b     6.91370
_cell_length_c     8.23295
_cell_angle_alpha  65.48779
_cell_angle_beta   65.48779
_cell_angle_gamma  70.14189
_cell_volume       319.04735
_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
  Tc1 Tc 0.61957 0.61957 0.69257 1.00000
  Tc2 Tc 0.38043 0.38043 0.30743 1.00000
  Hg1 Hg 0.19909 0.19909 0.83429 1.00000
  Hg2 Hg 0.80091 0.80091 0.16571 1.00000
  Cl1 Cl 0.06611 0.06611 0.16323 1.00000
  Cl2 Cl 0.93389 0.93389 0.83677 1.00000
  O1 O 0.34639 0.34639 0.54413 1.00000
  O2 O 0.65361 0.65361 0.45587 1.00000
  O3 O 0.13338 0.48724 0.26694 1.00000
  O4 O 0.55627 0.55627 0.15815 1.00000
  O5 O 0.51276 0.86662 0.73306 1.00000
  O6 O 0.48724 0.13338 0.26694 1.00000
  O7 O 0.44373 0.44373 0.84185 1.00000
  O8 O 0.86662 0.51276 0.73306 1.00000
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