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HgIr4

Alexandria ALEX

Alex-ID: agm005407644 · Space group: I4/mmm (#139)

Basic Information

Formula
HgIr4
Alex-ID
agm005407644
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
86.41
ų
Cell a
6.8054
Å
Cell b
6.8054
Å
Cell c
6.8054
Å
α angle
148.37
°
β angle
148.37
°
γ angle
45.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgIr4
Hg
1.00 · 20.0%
Ir
4.00 · 80.0%

Energy & Stability

Energy above hull
0.4862
eV/atom
Formation energy
0.4862
eV/atom
Corrected total energy
-33.3738
eV
Raw total energy
-33.3738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
3.4443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Ir Hg

Computed at

2023-03-17 16:00:12.381149

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: agm005407644).

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 agm005407644
data_agm005407644
_cell_length_a     6.80540
_cell_length_b     6.80540
_cell_length_c     6.80540
_cell_angle_alpha  148.36829
_cell_angle_beta   148.36829
_cell_angle_gamma  45.34199
_cell_volume       86.41283
_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 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.60167 0.60167 0.00000 1.00000
  Ir3 Ir 0.39833 0.39833 0.00000 1.00000
  Ir4 Ir 0.75000 0.25000 0.50000 1.00000
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