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ZnHg2H6Ir

Alexandria ALEX

Alex-ID: agm007245973 · Space group: P1 (#1)

Basic Information

Formula
ZnHg2H6Ir
Alex-ID
agm007245973
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.78
ų
Cell a
4.8216
Å
Cell b
5.5714
Å
Cell c
5.7297
Å
α angle
92.85
°
β angle
75.37
°
γ angle
84.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHg2H6Ir
Zn
1.00 · 10.0%
Hg
2.00 · 20.0%
H
6.00 · 60.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.0201
eV/atom
Corrected total energy
-30.5007
eV
Raw total energy
-30.5007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1990_spg1

Decomposition

HgH4 Hg ZnIr

Computed at

2024-03-16 02:26:17.684736

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: agm007245973).

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 agm007245973
data_agm007245973
_cell_length_a     4.82162
_cell_length_b     5.57145
_cell_length_c     5.72972
_cell_angle_alpha  92.85312
_cell_angle_beta   75.37311
_cell_angle_gamma  84.42472
_cell_volume       147.78484
_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 0.01155 0.91434 0.95245 1.00000
  Hg1 Hg 0.39204 0.39978 0.41358 1.00000
  Hg2 Hg 0.80441 0.60771 0.60577 1.00000
  H1 H 0.67695 0.23119 0.00362 1.00000
  H2 H 0.60997 0.01146 0.69629 1.00000
  H3 H 0.34294 0.73154 0.97888 1.00000
  H4 H 0.26363 0.20327 0.92062 1.00000
  H5 H 0.25561 0.06304 0.26160 1.00000
  H6 H 0.65558 0.84588 0.17661 1.00000
  Ir1 Ir 0.49125 0.99677 0.99264 1.00000
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