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NaHg4

Alexandria ALEX

Alex-ID: agm008129339 · Space group: P4/nbm (#125)

Basic Information

Formula
NaHg4
Alex-ID
agm008129339
Elements
2
Sites
10
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
295.81
ų
Cell a
6.2424
Å
Cell b
6.2424
Å
Cell c
7.5913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHg4
Na
2.00 · 20.0%
Hg
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.0658
eV/atom
Corrected total energy
-6.1838
eV
Raw total energy
-6.1838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
3.3732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_404_spg14

Decomposition

NaHg3 Hg

Computed at

2024-05-10 04:09:59.206821

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: agm008129339).

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 agm008129339
data_agm008129339
_cell_length_a     6.24236
_cell_length_b     6.24236
_cell_length_c     7.59132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.81084
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.18752 0.31248 0.69766 1.00000
  Hg2 Hg 0.68752 0.18752 0.69766 1.00000
  Hg3 Hg 0.68752 0.81248 0.30234 1.00000
  Hg4 Hg 0.31248 0.18752 0.30234 1.00000
  Hg5 Hg 0.81248 0.31248 0.30234 1.00000
  Hg6 Hg 0.18752 0.68752 0.30234 1.00000
  Hg7 Hg 0.81248 0.68752 0.69766 1.00000
  Hg8 Hg 0.31248 0.81248 0.69766 1.00000
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