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Ca6HgIr2

Alexandria ALEX

Alex-ID: agm005703949 · Space group: Immm (#71)

Basic Information

Formula
Ca6HgIr2
Alex-ID
agm005703949
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
506.97
ų
Cell a
8.7358
Å
Cell b
8.7358
Å
Cell c
8.7358
Å
α angle
102.15
°
β angle
113.80
°
γ angle
112.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6HgIr2
Ca
12.00 · 66.7%
Hg
2.00 · 11.1%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.3548
eV/atom
Corrected total energy
-66.5772
eV
Raw total energy
-66.5772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
11.0051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ca4HgIr Ca3Ir CaIr2

Computed at

2023-07-06 13:53:29.780693

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: agm005703949).

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 agm005703949
data_agm005703949
_cell_length_a     8.73577
_cell_length_b     8.73577
_cell_length_c     8.73577
_cell_angle_alpha  102.15123
_cell_angle_beta   113.80401
_cell_angle_gamma  112.69950
_cell_volume       506.97000
_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
  Ca1 Ca 0.46977 0.28849 0.18129 1.00000
  Ca2 Ca 0.53023 0.71151 0.81871 1.00000
  Ca3 Ca 0.89280 0.71151 0.18129 1.00000
  Ca4 Ca 0.10720 0.28849 0.81871 1.00000
  Ca5 Ca 0.20544 0.75321 0.95865 1.00000
  Ca6 Ca 0.79456 0.24679 0.04135 1.00000
  Ca7 Ca 0.79456 0.75321 0.54777 1.00000
  Ca8 Ca 0.20544 0.24679 0.45223 1.00000
  Ca9 Ca 0.32470 0.98484 0.66014 1.00000
  Ca10 Ca 0.67530 0.01516 0.33986 1.00000
  Ca11 Ca 0.67530 0.33544 0.66014 1.00000
  Ca12 Ca 0.32470 0.66456 0.33986 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.37844 0.87844 1.00000
  Ir2 Ir 0.50000 0.62156 0.12156 1.00000
  Ir3 Ir 0.30795 1.00000 0.30795 1.00000
  Ir4 Ir 0.69205 0.00000 0.69205 1.00000
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