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Na2FeHgH8

Alexandria ALEX

Alex-ID: agm007430163 · Space group: C2/m (#12)

Basic Information

Formula
Na2FeHgH8
Alex-ID
agm007430163
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.51
ų
Cell a
4.9773
Å
Cell b
4.9817
Å
Cell c
7.4125
Å
α angle
69.45
°
β angle
110.73
°
γ angle
116.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2FeHgH8
Na
2.00 · 16.7%
Fe
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2196
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-37.0486
eV
Raw total energy
-37.0486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
6.3544
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_209_spg12

Decomposition

FeH Na3FeH7 Hg HgH4

Computed at

2024-02-08 02:25:20

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: agm007430163).

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 agm007430163
data_agm007430163
_cell_length_a     4.97731
_cell_length_b     4.98166
_cell_length_c     7.41246
_cell_angle_alpha  69.45067
_cell_angle_beta   110.73168
_cell_angle_gamma  116.65334
_cell_volume       149.50969
_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 0.60796 0.39162 0.84931 1.00000
  Na2 Na 0.39204 0.60838 0.15069 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  H1 H 0.34310 0.09618 0.13598 1.00000
  H2 H 0.11550 0.88455 0.87668 1.00000
  H3 H 0.90401 0.65778 0.13513 1.00000
  H4 H 0.65690 0.90382 0.86402 1.00000
  H5 H 0.88450 0.11545 0.12332 1.00000
  H6 H 0.09599 0.34222 0.86487 1.00000
  H7 H 0.31809 0.32181 0.49989 1.00000
  H8 H 0.68191 0.67819 0.50011 1.00000
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