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NaMnHgH6

Alexandria ALEX

Alex-ID: agm007107765 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
NaMnHgH6
Alex-ID
agm007107765
Elements
4
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
89.51
ų
Cell a
5.9790
Å
Cell b
5.9790
Å
Cell c
2.8912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnHgH6
Na
1.00 · 11.1%
Mn
1.00 · 11.1%
Hg
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4062
eV/atom
Formation energy
0.2577
eV/atom
Corrected total energy
-27.9683
eV
Raw total energy
-27.9683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
2.1810
Total magnetisation
0.6183
μB

Additional Information

Prototype ID

ABCD6_311_spg143

Decomposition

Na3MnH8 Mn4H3 Hg HgH4

Computed at

2024-01-28 03:22:00.332247

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: agm007107765).

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 agm007107765
data_agm007107765
_cell_length_a     5.97903
_cell_length_b     5.97903
_cell_length_c     2.89116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       89.50851
_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 0.50000 1.00000
  Mn1 Mn 0.33333 0.66667 0.50000 1.00000
  Hg1 Hg 0.66667 0.33333 0.00000 1.00000
  H1 H 0.20031 0.79969 0.23598 1.00000
  H2 H 0.20031 0.40062 0.76402 1.00000
  H3 H 0.59938 0.79969 0.76402 1.00000
  H4 H 0.20031 0.79969 0.76402 1.00000
  H5 H 0.59938 0.79969 0.23598 1.00000
  H6 H 0.20031 0.40062 0.23598 1.00000
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