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SrTa2HgO7

Alexandria ALEX

Alex-ID: agm004873408 · Space group: I-4m2 (#119)

Basic Information

Formula
SrTa2HgO7
Alex-ID
agm004873408
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
163.15
ų
Cell a
3.9706
Å
Cell b
3.9706
Å
Cell c
10.7226
Å
α angle
100.67
°
β angle
100.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTa2HgO7
Sr
1.00 · 9.1%
Ta
2.00 · 18.2%
Hg
1.00 · 9.1%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-2.9221
eV/atom
Corrected total energy
-92.6060
eV
Raw total energy
-87.6900
eV

Electronic Structure

Indirect band gap
1.5896
eV
Direct band gap
1.9093
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_241_spg119

Decomposition

SrTa2O6 HgO

Computed at

2022-07-01 08:26:50.076830

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: agm004873408).

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 agm004873408
data_agm004873408
_cell_length_a     3.97060
_cell_length_b     3.97060
_cell_length_c     10.72257
_cell_angle_alpha  100.66996
_cell_angle_beta   100.66996
_cell_angle_gamma  90.00000
_cell_volume       163.15035
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.89836 0.89836 0.79671 1.00000
  Ta2 Ta 0.10164 0.10164 0.20329 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  O1 O 0.09356 0.59356 0.18711 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.40644 0.90644 0.81289 1.00000
  O4 O 0.80548 0.80548 0.61097 1.00000
  O5 O 0.58965 0.08965 0.17930 1.00000
  O6 O 0.19452 0.19452 0.38903 1.00000
  O7 O 0.91035 0.41035 0.82070 1.00000
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