Navigation

HEAS Data Platform · Materials Science Database

Sr3HgO

Alexandria ALEX

Alex-ID: agm005805052 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sr3HgO
Alex-ID
agm005805052
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
567.98
ų
Cell a
7.3381
Å
Cell b
7.3181
Å
Cell c
10.5768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3HgO
Sr
12.00 · 60.0%
Hg
4.00 · 20.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-1.3896
eV/atom
Corrected total energy
-69.3435
eV
Raw total energy
-66.5344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
14.0744
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_6984_spg63

Decomposition

Sr4Hg3 Sr SrO

Computed at

2023-07-05 08:58:53.945394

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: agm005805052).

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 agm005805052
data_agm005805052
_cell_length_a     7.33815
_cell_length_b     7.31807
_cell_length_c     10.57679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       567.98486
_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 0.77950 0.21879 0.02197 1.00000
  Sr2 Sr 0.72050 0.71879 0.52197 1.00000
  Sr3 Sr 0.72050 0.71879 0.97803 1.00000
  Sr4 Sr 0.22050 0.78121 0.52197 1.00000
  Sr5 Sr 0.22050 0.78121 0.97803 1.00000
  Sr6 Sr 0.27950 0.28121 0.47803 1.00000
  Sr7 Sr 0.27950 0.28121 0.02197 1.00000
  Sr8 Sr 0.77950 0.21879 0.47803 1.00000
  Sr9 Sr 0.50498 0.04502 0.75000 1.00000
  Sr10 Sr 0.99502 0.54502 0.25000 1.00000
  Sr11 Sr 0.49502 0.95498 0.25000 1.00000
  Sr12 Sr 0.00498 0.45498 0.75000 1.00000
  Hg1 Hg 0.47662 0.50572 0.75000 1.00000
  Hg2 Hg 0.02338 0.00572 0.25000 1.00000
  Hg3 Hg 0.52338 0.49428 0.25000 1.00000
  Hg4 Hg 0.97662 0.99428 0.75000 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.00000 0.50000 0.50000 1.00000
Get direct link