Navigation

HEAS Data Platform · Materials Science Database

BaHg(OsO4)2

Alexandria ALEX

Alex-ID: agm004875387 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
BaHg(OsO4)2
Alex-ID
agm004875387
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
339.43
ų
Cell a
6.4756
Å
Cell b
6.4756
Å
Cell c
9.3468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHg(OsO4)2
Ba
1.00 · 8.3%
Hg
1.00 · 8.3%
Os
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-1.6404
eV/atom
Corrected total energy
-84.0936
eV
Raw total energy
-78.4752
eV

Electronic Structure

Indirect band gap
0.0153
eV
Direct band gap
0.0272
eV
DOS at Fermi level
10.4621
Total magnetisation
2.0298
μB

Additional Information

Prototype ID

ABC2D8_325_spg164

Decomposition

Ba2OsO6 Ba2Os3O10 OsO4 Hg

Computed at

2023-01-01 22:25:18.486613

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: agm004875387).

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 agm004875387
data_agm004875387
_cell_length_a     6.47559
_cell_length_b     6.47559
_cell_length_c     9.34679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.43159
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.66667 0.33333 0.14145 1.00000
  Os2 Os 0.33333 0.66667 0.85855 1.00000
  O1 O 0.33333 0.66667 0.04754 1.00000
  O2 O 0.36445 0.18216 0.19482 1.00000
  O3 O 0.81784 0.18229 0.19482 1.00000
  O4 O 0.66667 0.33333 0.95246 1.00000
  O5 O 0.18216 0.81771 0.80518 1.00000
  O6 O 0.63555 0.81784 0.80518 1.00000
  O7 O 0.18229 0.36445 0.80518 1.00000
  O8 O 0.81771 0.63555 0.19482 1.00000
Get direct link