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Na(HgH3)2

Alexandria ALEX

Alex-ID: agm005755128 · Space group: C2/m (#12)

Basic Information

Formula
Na(HgH3)2
Alex-ID
agm005755128
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.16
ų
Cell a
5.3001
Å
Cell b
5.3892
Å
Cell c
8.2099
Å
α angle
69.92
°
β angle
45.71
°
γ angle
60.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(HgH3)2
Na
1.00 · 11.1%
Hg
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.0417
eV/atom
Corrected total energy
-21.8551
eV
Raw total energy
-21.8551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2668_spg12

Decomposition

NaHg2 NaH7 HgH4

Computed at

2023-07-12 19:19:55.092231

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: agm005755128).

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 agm005755128
data_agm005755128
_cell_length_a     5.30006
_cell_length_b     5.38924
_cell_length_c     8.20995
_cell_angle_alpha  69.91675
_cell_angle_beta   45.70694
_cell_angle_gamma  60.54599
_cell_volume       146.15726
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.33274 0.33452 0.50000 1.00000
  Hg2 Hg 0.66726 0.66548 0.50000 1.00000
  H1 H 0.07114 0.50166 0.93376 1.00000
  H2 H 0.57280 0.49834 0.93376 1.00000
  H3 H 0.57211 1.00000 0.93497 1.00000
  H4 H 0.42720 0.50166 0.06624 1.00000
  H5 H 0.92886 0.49834 0.06624 1.00000
  H6 H 0.42789 0.00000 0.06503 1.00000
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