Navigation

HEAS Data Platform · Materials Science Database

NaTc2HgO8

Alexandria ALEX

Alex-ID: agm004875117 · Space group: C2/m (#12)

Basic Information

Formula
NaTc2HgO8
Alex-ID
agm004875117
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.58
ų
Cell a
6.6078
Å
Cell b
6.5115
Å
Cell c
7.6997
Å
α angle
48.50
°
β angle
64.59
°
γ angle
59.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTc2HgO8
Na
1.00 · 8.3%
Tc
2.00 · 16.7%
Hg
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-1.7341
eV/atom
Corrected total energy
-82.8864
eV
Raw total energy
-77.2680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Tc2HgO8 Tc(HgO2)2 NaTcO4

Computed at

2023-01-06 06:12:37.030356

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: agm004875117).

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 agm004875117
data_agm004875117
_cell_length_a     6.60785
_cell_length_b     6.51146
_cell_length_c     7.69967
_cell_angle_alpha  48.49867
_cell_angle_beta   64.58957
_cell_angle_gamma  59.50911
_cell_volume       211.57979
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.30590 0.22066 0.16755 1.00000
  Tc2 Tc 0.69410 0.77934 0.83245 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  O1 O 0.85680 0.53585 0.75055 1.00000
  O2 O 0.64419 0.57412 0.13750 1.00000
  O3 O 0.14320 0.46415 0.24945 1.00000
  O4 O 0.35582 0.42588 0.86250 1.00000
  O5 O 0.58217 0.99635 0.26805 1.00000
  O6 O 0.41783 0.00365 0.73195 1.00000
  O7 O 0.15343 0.99635 0.26805 1.00000
  O8 O 0.84657 0.00365 0.73195 1.00000
Get direct link