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TaSiHgO

Alexandria ALEX

Alex-ID: agm002118902 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
TaSiHgO
Alex-ID
agm002118902
Elements
4
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
191.07
ų
Cell a
2.9287
Å
Cell b
2.9287
Å
Cell c
25.7225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSiHgO
Ta
3.00 · 25.0%
Si
3.00 · 25.0%
Hg
3.00 · 25.0%
O
3.00 · 25.0%

Energy & Stability

Energy above hull
0.7182
eV/atom
Formation energy
-0.7349
eV/atom
Corrected total energy
-76.6036
eV
Raw total energy
-74.4967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_940_spg160

Decomposition

SiO2 Ta5Si3 Ta2O5 Hg

Computed at

2021-11-12 18:43:54.948141

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: agm002118902).

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 agm002118902
data_agm002118902
_cell_length_a     2.92871
_cell_length_b     2.92871
_cell_length_c     25.72249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.07138
_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
  Ta1 Ta 0.00000 0.00000 0.00736 1.00000
  Ta2 Ta 0.33333 0.66667 0.67403 1.00000
  Ta3 Ta 0.66667 0.33333 0.34070 1.00000
  Si1 Si 0.00000 0.00000 0.46567 1.00000
  Si2 Si 0.33333 0.66667 0.13234 1.00000
  Si3 Si 0.66667 0.33333 0.79900 1.00000
  Hg1 Hg 0.00000 0.00000 0.57432 1.00000
  Hg2 Hg 0.33333 0.66667 0.24098 1.00000
  Hg3 Hg 0.66667 0.33333 0.90765 1.00000
  O1 O 0.00000 0.00000 0.39438 1.00000
  O2 O 0.33333 0.66667 0.06105 1.00000
  O3 O 0.66667 0.33333 0.72771 1.00000
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