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Sr(Hg2O)4

Alexandria ALEX

Alex-ID: agm097702274 · Space group: P1 (#1)

Basic Information

Formula
Sr(Hg2O)4
Alex-ID
agm097702274
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
328.87
ų
Cell a
3.7404
Å
Cell b
9.6758
Å
Cell c
9.9990
Å
α angle
70.49
°
β angle
83.80
°
γ angle
74.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Hg2O)4
Sr
1.00 · 7.7%
Hg
8.00 · 61.5%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.7198
eV/atom
Corrected total energy
-33.7676
eV
Raw total energy
-30.9585
eV

Electronic Structure

Indirect band gap
0.7586
eV
Direct band gap
1.3098
eV
DOS at Fermi level
-0.0342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2039_spg1

Decomposition

SrHgO2 HgO Hg

Computed at

2025-06-22 10:43:05

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: agm097702274).

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 agm097702274
data_agm097702274
_cell_length_a     3.74035
_cell_length_b     9.67583
_cell_length_c     9.99901
_cell_angle_alpha  70.48602
_cell_angle_beta   83.80430
_cell_angle_gamma  74.66655
_cell_volume       328.87032
_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 0.35432 0.89556 0.95464 1.00000
  Hg1 Hg 0.31745 0.14401 0.32097 1.00000
  Hg2 Hg 0.88844 0.51679 0.98221 1.00000
  Hg3 Hg 0.34574 0.45559 0.62335 1.00000
  Hg4 Hg 0.81039 0.18752 0.66748 1.00000
  Hg5 Hg 0.66590 0.78445 0.32545 1.00000
  Hg6 Hg 0.34912 0.50044 0.28391 1.00000
  Hg7 Hg 0.78336 0.25935 0.98760 1.00000
  Hg8 Hg 0.09514 0.81808 0.65354 1.00000
  O1 O 0.72728 0.06951 0.94996 1.00000
  O2 O 0.97977 0.72493 0.95281 1.00000
  O3 O 0.91856 0.65229 0.61310 1.00000
  O4 O 0.26453 0.99148 0.68498 1.00000
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