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Ce6Hg8Ir

Alexandria ALEX

Alex-ID: agm072859977 · Space group: R-3 (#148)

Basic Information

Formula
Ce6Hg8Ir
Alex-ID
agm072859977
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
438.43
ų
Cell a
8.4137
Å
Cell b
8.4137
Å
Cell c
8.4137
Å
α angle
61.83
°
β angle
61.83
°
γ angle
61.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Hg8Ir
Ce
6.00 · 40.0%
Hg
8.00 · 53.3%
Ir
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
-0.2291
eV/atom
Corrected total energy
-50.7875
eV
Raw total energy
-50.7875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
42.3706
Total magnetisation
6.0550
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

CeHg Ce11Hg9Ir4 CeHg2

Computed at

2024-10-05 16:21:02.293669

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: agm072859977).

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 agm072859977
data_agm072859977
_cell_length_a     8.41373
_cell_length_b     8.41373
_cell_length_c     8.41373
_cell_angle_alpha  61.83118
_cell_angle_beta   61.83118
_cell_angle_gamma  61.83118
_cell_volume       438.43448
_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
  Ce1 Ce 0.52432 0.29098 0.87158 1.00000
  Ce2 Ce 0.87158 0.52432 0.29098 1.00000
  Ce3 Ce 0.29098 0.87158 0.52432 1.00000
  Ce4 Ce 0.47568 0.70902 0.12842 1.00000
  Ce5 Ce 0.12842 0.47568 0.70902 1.00000
  Ce6 Ce 0.70902 0.12842 0.47568 1.00000
  Hg1 Hg 0.85140 0.85140 0.85140 1.00000
  Hg2 Hg 0.14860 0.14860 0.14860 1.00000
  Hg3 Hg 0.22129 0.66523 0.96962 1.00000
  Hg4 Hg 0.96962 0.22129 0.66523 1.00000
  Hg5 Hg 0.66523 0.96962 0.22129 1.00000
  Hg6 Hg 0.77871 0.33477 0.03038 1.00000
  Hg7 Hg 0.03038 0.77871 0.33477 1.00000
  Hg8 Hg 0.33477 0.03038 0.77871 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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