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Hg2H6IrPt2

Alexandria ALEX

Alex-ID: agm006597895 · Space group: C2/m (#12)

Basic Information

Formula
Hg2H6IrPt2
Alex-ID
agm006597895
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.90
ų
Cell a
5.0764
Å
Cell b
5.6028
Å
Cell c
5.9217
Å
α angle
117.77
°
β angle
103.34
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2H6IrPt2
Hg
2.00 · 18.2%
H
6.00 · 54.5%
Ir
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-41.0339
eV
Raw total energy
-41.0339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_534_spg2

Decomposition

HgH4 H3Pt Ir Hg4Pt

Computed at

2024-02-28 12:28:25.686986

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: agm006597895).

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 agm006597895
data_agm006597895
_cell_length_a     5.07641
_cell_length_b     5.60277
_cell_length_c     5.92166
_cell_angle_alpha  117.76900
_cell_angle_beta   103.33555
_cell_angle_gamma  89.93491
_cell_volume       143.89838
_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
  Hg1 Hg 0.32252 0.24433 0.48893 1.00000
  Hg2 Hg 0.67748 0.75567 0.51107 1.00000
  H1 H 0.33893 0.53774 0.07537 1.00000
  H2 H 0.85675 0.29926 0.14242 1.00000
  H3 H 0.85744 0.83990 0.14154 1.00000
  H4 H 0.14325 0.70074 0.85758 1.00000
  H5 H 0.14256 0.16010 0.85846 1.00000
  H6 H 0.66107 0.46226 0.92463 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50013 0.75945 0.99967 1.00000
  Pt2 Pt 0.49987 0.24055 0.00033 1.00000
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