Navigation

HEAS Data Platform · Materials Science Database

MnHg(H3Ir)2

Alexandria ALEX

Alex-ID: agm007459102 · Space group: C2/c (#15)

Basic Information

Formula
MnHg(H3Ir)2
Alex-ID
agm007459102
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
195.95
ų
Cell a
6.8840
Å
Cell b
6.8840
Å
Cell c
4.4119
Å
α angle
77.92
°
β angle
77.92
°
γ angle
76.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHg(H3Ir)2
Mn
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-92.9954
eV
Raw total energy
-92.9954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
4.5767
Total magnetisation
7.7725
μB

Additional Information

Prototype ID

ABC2D6_419_spg15

Decomposition

Mn3Ir5 HgH4 H2 MnIr3

Computed at

2024-03-26 05:57:38.611203

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: agm007459102).

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 agm007459102
data_agm007459102
_cell_length_a     6.88397
_cell_length_b     6.88397
_cell_length_c     4.41186
_cell_angle_alpha  77.92100
_cell_angle_beta   77.92100
_cell_angle_gamma  76.49918
_cell_volume       195.94604
_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
  Mn1 Mn 0.87263 0.12737 0.25000 1.00000
  Mn2 Mn 0.12737 0.87263 0.75000 1.00000
  Hg1 Hg 0.40275 0.59725 0.25000 1.00000
  Hg2 Hg 0.59725 0.40275 0.75000 1.00000
  H1 H 0.38062 0.91129 0.46387 1.00000
  H2 H 0.08871 0.61938 0.03613 1.00000
  H3 H 0.61938 0.08871 0.53613 1.00000
  H4 H 0.91129 0.38062 0.96387 1.00000
  H5 H 0.23713 0.24487 0.33793 1.00000
  H6 H 0.75513 0.76287 0.16207 1.00000
  H7 H 0.76287 0.75513 0.66207 1.00000
  H8 H 0.24487 0.23713 0.83793 1.00000
  H9 H 0.52255 0.09146 0.11365 1.00000
  H10 H 0.90854 0.47745 0.38635 1.00000
  H11 H 0.47745 0.90854 0.88635 1.00000
  H12 H 0.09146 0.52255 0.61365 1.00000
  Ir1 Ir 0.03163 0.27417 0.66099 1.00000
  Ir2 Ir 0.72583 0.96837 0.83901 1.00000
  Ir3 Ir 0.96837 0.72583 0.33901 1.00000
  Ir4 Ir 0.27417 0.03163 0.16099 1.00000
Get direct link