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Tc2HgBiO8

Alexandria ALEX

Alex-ID: agm004875437 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tc2HgBiO8
Alex-ID
agm004875437
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.63
ų
Cell a
6.2717
Å
Cell b
6.2831
Å
Cell c
8.7644
Å
α angle
63.98
°
β angle
69.04
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2HgBiO8
Tc
2.00 · 16.7%
Hg
1.00 · 8.3%
Bi
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-1.6178
eV/atom
Corrected total energy
-84.0536
eV
Raw total energy
-78.4353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

TcBiO4 Tc3BiO12 Hg

Computed at

2023-01-07 16:14:45.283195

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: agm004875437).

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 agm004875437
data_agm004875437
_cell_length_a     6.27173
_cell_length_b     6.28306
_cell_length_c     8.76443
_cell_angle_alpha  63.97642
_cell_angle_beta   69.03517
_cell_angle_gamma  60.05959
_cell_volume       264.62616
_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 0.29963 0.27593 0.12481 1.00000
  Tc2 Tc 0.70037 0.72407 0.87519 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.87380 0.44092 0.81149 1.00000
  O2 O 0.64463 0.61305 0.09770 1.00000
  O3 O 0.12620 0.55908 0.18851 1.00000
  O4 O 0.35537 0.38695 0.90230 1.00000
  O5 O 0.59952 0.08700 0.18587 1.00000
  O6 O 0.40048 0.91300 0.81413 1.00000
  O7 O 0.12761 0.08700 0.18587 1.00000
  O8 O 0.87239 0.91300 0.81413 1.00000
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