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TcHgO4

Alexandria ALEX

Alex-ID: agm005754684 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
TcHgO4
Alex-ID
agm005754684
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
217.65
ų
Cell a
5.4341
Å
Cell b
5.4956
Å
Cell c
7.2881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcHgO4
Tc
2.00 · 16.7%
Hg
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-1.4350
eV/atom
Corrected total energy
-78.3397
eV
Raw total energy
-72.7214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_95_spg31

Decomposition

Tc2HgO8 Tc(HgO2)2

Computed at

2023-07-31 00:43:19.138463

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: agm005754684).

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 agm005754684
data_agm005754684
_cell_length_a     5.43407
_cell_length_b     5.49564
_cell_length_c     7.28808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.64887
_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 0.63554 0.52632 0.00000 1.00000
  Tc2 Tc 0.36446 0.02632 0.50000 1.00000
  Hg1 Hg 0.08965 0.99089 0.00000 1.00000
  Hg2 Hg 0.91035 0.49089 0.50000 1.00000
  O1 O 0.31960 0.58738 0.00000 1.00000
  O2 O 0.68458 0.21125 0.00000 1.00000
  O3 O 0.77418 0.65612 0.19556 1.00000
  O4 O 0.22582 0.15612 0.30444 1.00000
  O5 O 0.31542 0.71125 0.50000 1.00000
  O6 O 0.68040 0.08738 0.50000 1.00000
  O7 O 0.22582 0.15612 0.69556 1.00000
  O8 O 0.77418 0.65612 0.80444 1.00000
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