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Ba3Hg2H3

Alexandria ALEX

Alex-ID: agm006341822 · Space group: Immm (#71)

Basic Information

Formula
Ba3Hg2H3
Alex-ID
agm006341822
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
225.71
ų
Cell a
11.5631
Å
Cell b
11.5631
Å
Cell c
11.5631
Å
α angle
158.18
°
β angle
156.86
°
γ angle
32.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Hg2H3
Ba
3.00 · 37.5%
Hg
2.00 · 25.0%
H
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
-0.3782
eV/atom
Corrected total energy
-19.2352
eV
Raw total energy
-19.2352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5346
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

A2B3C3_49_spg12

Decomposition

BaHg2 BaHg BaH2

Computed at

2024-02-24 08:32:14

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: agm006341822).

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 agm006341822
data_agm006341822
_cell_length_a     11.56307
_cell_length_b     11.56307
_cell_length_c     11.56307
_cell_angle_alpha  158.17864
_cell_angle_beta   156.85521
_cell_angle_gamma  32.02013
_cell_volume       225.70678
_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 0.37447 0.37447 0.00000 1.00000
  Ba2 Ba 0.62553 0.62553 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.74749 0.24749 0.50000 1.00000
  Hg2 Hg 0.25251 0.75251 0.50000 1.00000
  H1 H 0.92625 0.42625 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.07375 0.57375 0.50000 1.00000
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