Navigation

HEAS Data Platform · Materials Science Database

Na2ZnHgH6

Alexandria ALEX

Alex-ID: agm007537101 · Space group: C2 (#5)

Basic Information

Formula
Na2ZnHgH6
Alex-ID
agm007537101
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
138.07
ų
Cell a
4.8488
Å
Cell b
5.3888
Å
Cell c
7.1857
Å
α angle
104.86
°
β angle
109.66
°
γ angle
116.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZnHgH6
Na
2.00 · 20.0%
Zn
1.00 · 10.0%
Hg
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-24.4832
eV
Raw total energy
-24.4832
eV

Electronic Structure

Indirect band gap
2.3812
eV
Direct band gap
3.1385
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Na2ZnH4 Hg HgH4

Computed at

2024-02-10 16:52:34

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: agm007537101).

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 agm007537101
data_agm007537101
_cell_length_a     4.84880
_cell_length_b     5.38879
_cell_length_c     7.18570
_cell_angle_alpha  104.86483
_cell_angle_beta   109.66259
_cell_angle_gamma  116.74234
_cell_volume       138.07477
_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 0.54226 0.74604 0.30674 1.00000
  Na2 Na 0.59084 0.25359 0.89403 1.00000
  Zn1 Zn 0.00460 0.99909 0.09882 1.00000
  Hg1 Hg 0.00179 0.50001 0.59973 1.00000
  H1 H 0.28063 0.25393 0.05413 1.00000
  H2 H 0.84206 0.20296 0.66238 1.00000
  H3 H 0.57517 0.78174 0.87508 1.00000
  H4 H 0.07642 0.79744 0.53753 1.00000
  H5 H 0.07235 0.74645 0.14598 1.00000
  H6 H 0.00891 0.21481 0.31958 1.00000
Get direct link