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Er6Hg3IrRu2

Alexandria ALEX

Alex-ID: agm040617841 · Space group: C2/m (#12)

Basic Information

Formula
Er6Hg3IrRu2
Alex-ID
agm040617841
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.38
ų
Cell a
7.6632
Å
Cell b
7.6632
Å
Cell c
8.9992
Å
α angle
59.21
°
β angle
59.21
°
γ angle
36.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Hg3IrRu2
Er
6.00 · 50.0%
Hg
3.00 · 25.0%
Ir
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.5735
eV/atom
Corrected total energy
-62.7542
eV
Raw total energy
-62.7542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1894
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_436_spg12

Decomposition

Er4Hg2IrRu Er2HgRu

Computed at

2024-11-01 04:03:08.851380

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: agm040617841).

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 agm040617841
data_agm040617841
_cell_length_a     7.66319
_cell_length_b     7.66319
_cell_length_c     8.99923
_cell_angle_alpha  59.20908
_cell_angle_beta   59.20908
_cell_angle_gamma  36.94117
_cell_volume       267.38105
_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
  Er1 Er 0.57264 0.57264 0.78143 1.00000
  Er2 Er 0.76050 0.76050 0.21771 1.00000
  Er3 Er 0.42736 0.42736 0.21857 1.00000
  Er4 Er 0.90603 0.90603 0.78194 1.00000
  Er5 Er 0.23950 0.23950 0.78229 1.00000
  Er6 Er 0.09397 0.09397 0.21806 1.00000
  Hg1 Hg 0.83205 0.83205 0.50422 1.00000
  Hg2 Hg 0.16795 0.16795 0.49578 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66706 0.66706 0.99965 1.00000
  Ru2 Ru 0.33294 0.33294 0.00035 1.00000
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