Navigation

HEAS Data Platform · Materials Science Database

Ba2HgO

Alexandria ALEX

Alex-ID: agm005688086 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Ba2HgO
Alex-ID
agm005688086
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
269.75
ų
Cell a
5.2427
Å
Cell b
5.2427
Å
Cell c
9.8142
Å
α angle
90.02
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HgO
Ba
4.00 · 50.0%
Hg
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-1.5889
eV/atom
Corrected total energy
-31.0403
eV
Raw total energy
-29.6357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
3.2377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_61_spg129

Decomposition

BaHg BaO

Computed at

2023-07-14 17:04:51.801606

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: agm005688086).

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 agm005688086
data_agm005688086
_cell_length_a     5.24270
_cell_length_b     5.24270
_cell_length_c     9.81417
_cell_angle_alpha  90.01634
_cell_angle_beta   90.01634
_cell_angle_gamma  90.00002
_cell_volume       269.75121
_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 0.75022 0.75022 0.83671 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Ba3 Ba 0.24978 0.24978 0.16329 1.00000
  Ba4 Ba 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.25033 0.25033 0.79476 1.00000
  Hg2 Hg 0.74967 0.74967 0.20524 1.00000
  O1 O 0.24991 0.24991 0.41852 1.00000
  O2 O 0.75009 0.75009 0.58148 1.00000
Get direct link