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CsTc2HgO8

Alexandria ALEX

Alex-ID: agm004875396 · Space group: C2/m (#12)

Basic Information

Formula
CsTc2HgO8
Alex-ID
agm004875396
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.41
ų
Cell a
6.1652
Å
Cell b
6.3790
Å
Cell c
7.9871
Å
α angle
64.86
°
β angle
67.30
°
γ angle
61.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTc2HgO8
Cs
1.00 · 8.3%
Tc
2.00 · 16.7%
Hg
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-1.7966
eV/atom
Corrected total energy
-83.1737
eV
Raw total energy
-77.5554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Tc2HgO8 CsTcO4 Tc(HgO2)2

Computed at

2023-01-07 16:19:56.700192

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: agm004875396).

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 agm004875396
data_agm004875396
_cell_length_a     6.16522
_cell_length_b     6.37897
_cell_length_c     7.98711
_cell_angle_alpha  64.86483
_cell_angle_beta   67.29740
_cell_angle_gamma  61.10239
_cell_volume       242.40650
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.28231 0.25857 0.17682 1.00000
  Tc2 Tc 0.71769 0.74143 0.82318 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  O1 O 0.89098 0.49523 0.72280 1.00000
  O2 O 0.65796 0.61546 0.06861 1.00000
  O3 O 0.10902 0.50477 0.27720 1.00000
  O4 O 0.34204 0.38454 0.93139 1.00000
  O5 O 0.57664 0.07271 0.24221 1.00000
  O6 O 0.42336 0.92729 0.75779 1.00000
  O7 O 0.10844 0.07271 0.24221 1.00000
  O8 O 0.89156 0.92729 0.75779 1.00000
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