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HgH11Ir5

Alexandria ALEX

Alex-ID: agm006540408 · Space group: Cm (#8)

Basic Information

Formula
HgH11Ir5
Alex-ID
agm006540408
Elements
3
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.71
ų
Cell a
5.0290
Å
Cell b
5.0290
Å
Cell c
7.4635
Å
α angle
79.51
°
β angle
79.51
°
γ angle
120.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH11Ir5
Hg
1.00 · 5.9%
H
11.00 · 64.7%
Ir
5.00 · 29.4%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
0.1463
eV/atom
Corrected total energy
-77.8157
eV
Raw total energy
-77.8157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0799
eV
DOS at Fermi level
5.9417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_245_spg8

Decomposition

HgH4 H2 Ir

Computed at

2024-02-26 10:34:12

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: agm006540408).

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 agm006540408
data_agm006540408
_cell_length_a     5.02901
_cell_length_b     5.02901
_cell_length_c     7.46351
_cell_angle_alpha  79.51199
_cell_angle_beta   79.51199
_cell_angle_gamma  120.80875
_cell_volume       150.70837
_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 0.99239 0.99239 0.83096 1.00000
  H1 H 0.20677 0.20677 0.32909 1.00000
  H2 H 0.64138 0.64138 0.65095 1.00000
  H3 H 0.83873 0.16024 0.48589 1.00000
  H4 H 0.61110 0.95996 0.31384 1.00000
  H5 H 0.95996 0.61110 0.31384 1.00000
  H6 H 0.16024 0.83873 0.48589 1.00000
  H7 H 0.58796 0.58796 0.40805 1.00000
  H8 H 0.71442 0.41264 0.15886 1.00000
  H9 H 0.15818 0.51872 0.98859 1.00000
  H10 H 0.51872 0.15818 0.98859 1.00000
  H11 H 0.41264 0.71442 0.15886 1.00000
  Ir1 Ir 0.32567 0.68163 0.74606 1.00000
  Ir2 Ir 0.55363 0.21897 0.41003 1.00000
  Ir3 Ir 0.21897 0.55363 0.41003 1.00000
  Ir4 Ir 0.68163 0.32567 0.74606 1.00000
  Ir5 Ir 0.41834 0.41834 0.07447 1.00000
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