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Ac8HgOs3I4

Alexandria ALEX

Alex-ID: agm004736652 · Space group: R-3m (#166)

Basic Information

Formula
Ac8HgOs3I4
Alex-ID
agm004736652
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
595.11
ų
Cell a
8.9503
Å
Cell b
10.0175
Å
Cell c
8.9479
Å
α angle
116.54
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8HgOs3I4
Ac
8.00 · 50.0%
Hg
1.00 · 6.3%
Os
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.6554
eV/atom
Corrected total energy
-83.6043
eV
Raw total energy
-83.6043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
5.8375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Ac6HgOs2I3 Ac6Os2I3 Ac2Os2I

Computed at

2023-02-04 04:01:23.535422

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: agm004736652).

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 agm004736652
data_agm004736652
_cell_length_a     8.95033
_cell_length_b     10.01750
_cell_length_c     8.94788
_cell_angle_alpha  116.53723
_cell_angle_beta   120.00904
_cell_angle_gamma  90.00000
_cell_volume       595.11261
_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 0.24087 0.68540 0.94478 1.00000
  Ac2 Ac 0.24076 0.68543 0.48152 1.00000
  Ac3 Ac 0.27085 0.31279 0.54170 1.00000
  Ac4 Ac 0.70392 0.68540 0.94478 1.00000
  Ac5 Ac 0.29608 0.31460 0.05522 1.00000
  Ac6 Ac 0.72915 0.68721 0.45830 1.00000
  Ac7 Ac 0.75924 0.31457 0.51848 1.00000
  Ac8 Ac 0.75913 0.31460 0.05522 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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