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Zn2FeHgH6

Alexandria ALEX

Alex-ID: agm007690233 · Space group: R-3m (#166)

Basic Information

Formula
Zn2FeHgH6
Alex-ID
agm007690233
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.20
ų
Cell a
7.7148
Å
Cell b
7.7148
Å
Cell c
7.7148
Å
α angle
33.74
°
β angle
33.74
°
γ angle
33.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2FeHgH6
Zn
2.00 · 20.0%
Fe
1.00 · 10.0%
Hg
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
0.0049
eV/atom
Corrected total energy
-30.7691
eV
Raw total energy
-30.7691
eV

Electronic Structure

Indirect band gap
1.4582
eV
Direct band gap
1.4601
eV
DOS at Fermi level
-0.0003
Total magnetisation
-0.0817
μB

Additional Information

Prototype ID

ABC2D6_453_spg148

Decomposition

Zn2FeH6 Hg

Computed at

2024-02-07 21:12:53

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: agm007690233).

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 agm007690233
data_agm007690233
_cell_length_a     7.71481
_cell_length_b     7.71481
_cell_length_c     7.71481
_cell_angle_alpha  33.73802
_cell_angle_beta   33.73802
_cell_angle_gamma  33.73802
_cell_volume       126.19823
_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
  Zn1 Zn 0.18119 0.18119 0.18119 1.00000
  Zn2 Zn 0.81881 0.81881 0.81881 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.82078 0.42083 0.42083 1.00000
  H2 H 0.42083 0.42083 0.82078 1.00000
  H3 H 0.57917 0.17922 0.57917 1.00000
  H4 H 0.17922 0.57917 0.57917 1.00000
  H5 H 0.57917 0.57917 0.17922 1.00000
  H6 H 0.42083 0.82078 0.42083 1.00000
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