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Ac8Hg4Ir3

Alexandria ALEX

Alex-ID: agm005706344 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Hg4Ir3
Alex-ID
agm005706344
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
584.20
ų
Cell a
9.0065
Å
Cell b
9.0065
Å
Cell c
9.8081
Å
α angle
62.67
°
β angle
62.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Hg4Ir3
Ac
8.00 · 53.3%
Hg
4.00 · 26.7%
Ir
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.4530
eV/atom
Corrected total energy
-67.6899
eV
Raw total energy
-67.6899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Ac4HgIr2 AcHg Ac3Hg4

Computed at

2023-06-29 18:12:02.956439

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: agm005706344).

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 agm005706344
data_agm005706344
_cell_length_a     9.00646
_cell_length_b     9.00646
_cell_length_c     9.80807
_cell_angle_alpha  62.66900
_cell_angle_beta   62.66900
_cell_angle_gamma  59.99939
_cell_volume       584.20349
_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
  Ac1 Ac 0.22825 0.22825 0.31525 1.00000
  Ac2 Ac 0.20261 0.74919 0.29901 1.00000
  Ac3 Ac 0.74919 0.74919 0.29901 1.00000
  Ac4 Ac 0.74919 0.20261 0.29901 1.00000
  Ac5 Ac 0.77175 0.77175 0.68475 1.00000
  Ac6 Ac 0.79739 0.25081 0.70099 1.00000
  Ac7 Ac 0.25081 0.25081 0.70099 1.00000
  Ac8 Ac 0.25081 0.79739 0.70099 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.35991 0.35991 0.92026 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 0.64009 0.64009 0.07974 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
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