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Hg3(IrPd)2

Alexandria ALEX

Alex-ID: agm011991963 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hg3(IrPd)2
Alex-ID
agm011991963
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
134.80
ų
Cell a
12.2332
Å
Cell b
12.2332
Å
Cell c
2.7764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(IrPd)2
Hg
3.00 · 42.9%
Ir
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3307
eV/atom
Formation energy
0.2493
eV/atom
Corrected total energy
-27.4456
eV
Raw total energy
-27.4456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
4.2768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_6_spg65

Decomposition

Hg2Pd Ir HgPd

Computed at

2024-06-01 04:03:48.591069

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: agm011991963).

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 agm011991963
data_agm011991963
_cell_length_a     12.23315
_cell_length_b     12.23315
_cell_length_c     2.77643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.06858
_cell_volume       134.80107
_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 0.90364 0.09636 0.00000 1.00000
  Hg2 Hg 0.09636 0.90364 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.77987 0.22013 0.00000 1.00000
  Ir2 Ir 0.22013 0.77987 0.00000 1.00000
  Pd1 Pd 0.66368 0.33632 0.50000 1.00000
  Pd2 Pd 0.33632 0.66368 0.50000 1.00000
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