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NaHg5H

Alexandria ALEX

Alex-ID: agm005758750 · Space group: C2/c (#15)

Basic Information

Formula
NaHg5H
Alex-ID
agm005758750
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
332.40
ų
Cell a
5.2162
Å
Cell b
8.2706
Å
Cell c
8.2706
Å
α angle
108.69
°
β angle
96.05
°
γ angle
96.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHg5H
Na
2.00 · 14.3%
Hg
10.00 · 71.4%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
0.0496
eV/atom
Corrected total energy
-12.0330
eV
Raw total energy
-12.0330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
3.6237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_679_spg15

Decomposition

NaHg3 HgH4 Hg

Computed at

2023-07-10 03:59:27.532854

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: agm005758750).

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 agm005758750
data_agm005758750
_cell_length_a     5.21625
_cell_length_b     8.27059
_cell_length_c     8.27059
_cell_angle_alpha  108.69358
_cell_angle_beta   96.05436
_cell_angle_gamma  96.05436
_cell_volume       332.40333
_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 0.75000 0.34266 0.65734 1.00000
  Na2 Na 0.25000 0.65734 0.34266 1.00000
  Hg1 Hg 0.76512 0.63284 0.03761 1.00000
  Hg2 Hg 0.69936 0.39001 0.26433 1.00000
  Hg3 Hg 0.26512 0.03761 0.63284 1.00000
  Hg4 Hg 0.75000 0.10082 0.89918 1.00000
  Hg5 Hg 0.80064 0.73567 0.60999 1.00000
  Hg6 Hg 0.19936 0.26433 0.39001 1.00000
  Hg7 Hg 0.25000 0.89918 0.10082 1.00000
  Hg8 Hg 0.73488 0.96239 0.36716 1.00000
  Hg9 Hg 0.30064 0.60999 0.73567 1.00000
  Hg10 Hg 0.23488 0.36716 0.96239 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
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