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Ac8HgSb6

Alexandria ALEX

Alex-ID: agm072912706 · Space group: R-3 (#148)

Basic Information

Formula
Ac8HgSb6
Alex-ID
agm072912706
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
583.05
ų
Cell a
8.8786
Å
Cell b
8.8786
Å
Cell c
8.8786
Å
α angle
68.43
°
β angle
68.43
°
γ angle
68.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8HgSb6
Ac
8.00 · 53.3%
Hg
1.00 · 6.7%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.8999
eV/atom
Corrected total energy
-71.4611
eV
Raw total energy
-71.4611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.9254
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

AB6C8_63_spg148

Decomposition

AcHg Ac AcSb

Computed at

2024-10-07 06:11:48.734311

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: agm072912706).

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 agm072912706
data_agm072912706
_cell_length_a     8.87858
_cell_length_b     8.87858
_cell_length_c     8.87858
_cell_angle_alpha  68.43327
_cell_angle_beta   68.43327
_cell_angle_gamma  68.43327
_cell_volume       583.04801
_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 0.33136 0.33136 0.33136 1.00000
  Ac2 Ac 0.66864 0.66864 0.66864 1.00000
  Ac3 Ac 0.81606 0.10051 0.36321 1.00000
  Ac4 Ac 0.36321 0.81606 0.10051 1.00000
  Ac5 Ac 0.10051 0.36321 0.81606 1.00000
  Ac6 Ac 0.18394 0.89949 0.63679 1.00000
  Ac7 Ac 0.63679 0.18394 0.89949 1.00000
  Ac8 Ac 0.89949 0.63679 0.18394 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.06951 0.70162 0.45215 1.00000
  Sb2 Sb 0.45215 0.06951 0.70162 1.00000
  Sb3 Sb 0.70162 0.45215 0.06951 1.00000
  Sb4 Sb 0.93049 0.29838 0.54785 1.00000
  Sb5 Sb 0.54785 0.93049 0.29838 1.00000
  Sb6 Sb 0.29838 0.54785 0.93049 1.00000
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