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Ca8Hg6Ir

Alexandria ALEX

Alex-ID: agm072201450 · Space group: R-3 (#148)

Basic Information

Formula
Ca8Hg6Ir
Alex-ID
agm072201450
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
466.75
ų
Cell a
8.1226
Å
Cell b
8.1226
Å
Cell c
8.1226
Å
α angle
71.35
°
β angle
71.35
°
γ angle
71.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Hg6Ir
Ca
8.00 · 53.3%
Hg
6.00 · 40.0%
Ir
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.3732
eV/atom
Corrected total energy
-32.6417
eV
Raw total energy
-32.6417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ca4HgIr CaHg CaIr2

Computed at

2024-10-05 12:27:55.531997

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: agm072201450).

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 agm072201450
data_agm072201450
_cell_length_a     8.12261
_cell_length_b     8.12261
_cell_length_c     8.12261
_cell_angle_alpha  71.34829
_cell_angle_beta   71.34829
_cell_angle_gamma  71.34829
_cell_volume       466.75252
_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 0.32809 0.32809 0.32809 1.00000
  Ca2 Ca 0.67191 0.67191 0.67191 1.00000
  Ca3 Ca 0.84891 0.09499 0.32773 1.00000
  Ca4 Ca 0.32773 0.84891 0.09499 1.00000
  Ca5 Ca 0.09499 0.32773 0.84891 1.00000
  Ca6 Ca 0.15109 0.90501 0.67227 1.00000
  Ca7 Ca 0.67227 0.15109 0.90501 1.00000
  Ca8 Ca 0.90501 0.67227 0.15109 1.00000
  Hg1 Hg 0.07408 0.67436 0.46924 1.00000
  Hg2 Hg 0.46924 0.07408 0.67436 1.00000
  Hg3 Hg 0.67436 0.46924 0.07408 1.00000
  Hg4 Hg 0.92592 0.32564 0.53076 1.00000
  Hg5 Hg 0.53076 0.92592 0.32564 1.00000
  Hg6 Hg 0.32564 0.53076 0.92592 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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