Navigation

HEAS Data Platform · Materials Science Database

ZrHgIr2

Alexandria ALEX

Alex-ID: agm004416239 · Space group: C2/m (#12)

Basic Information

Formula
ZrHgIr2
Alex-ID
agm004416239
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
71.25
ų
Cell a
4.8604
Å
Cell b
4.8604
Å
Cell c
5.0695
Å
α angle
76.85
°
β angle
76.85
°
γ angle
37.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHgIr2
Hg
1.00 · 25.0%
Ir
2.00 · 50.0%
Zr
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4917
eV/atom
Formation energy
-0.0831
eV/atom
Corrected total energy
-26.9634
eV
Raw total energy
-26.9634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
3.7146
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_0_spg8

Decomposition

ZrIr2 Hg

Computed at

2023-02-25 12:08:19.799368

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: agm004416239).

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 agm004416239
data_agm004416239
_cell_length_a     4.86036
_cell_length_b     4.86036
_cell_length_c     5.06948
_cell_angle_alpha  76.85033
_cell_angle_beta   76.85033
_cell_angle_gamma  37.80214
_cell_volume       71.24974
_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 0.75000 0.75000 0.75000 1.00000
  Ir1 Ir 0.99245 0.99245 0.00810 1.00000
  Ir2 Ir 0.50755 0.50755 0.49190 1.00000
  Zr1 Zr 0.25000 0.25000 0.25000 1.00000
Get direct link