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Ac8HgOs4

Alexandria ALEX

Alex-ID: agm097657614 · Space group: P3m1 (#156)

Basic Information

Formula
Ac8HgOs4
Alex-ID
agm097657614
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
489.43
ų
Cell a
8.8961
Å
Cell b
8.8961
Å
Cell c
7.1411
Å
α angle
89.99
°
β angle
90.01
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8HgOs4
Ac
8.00 · 61.5%
Hg
1.00 · 7.7%
Os
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-78.1719
eV
Raw total energy
-78.1719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
5.9369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

Ac5Hg2Os Os Ac3Os

Computed at

2025-06-18 00:31:54

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: agm097657614).

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 agm097657614
data_agm097657614
_cell_length_a     8.89612
_cell_length_b     8.89612
_cell_length_c     7.14108
_cell_angle_alpha  89.99131
_cell_angle_beta   90.00869
_cell_angle_gamma  120.00049
_cell_volume       489.43377
_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 0.15969 0.84031 0.79626 1.00000
  Ac2 Ac 0.15947 0.32561 0.79599 1.00000
  Ac3 Ac 0.66449 0.33551 0.76868 1.00000
  Ac4 Ac 0.67439 0.84053 0.79599 1.00000
  Ac5 Ac 0.35334 0.18004 0.21091 1.00000
  Ac6 Ac 0.33116 0.66884 0.20555 1.00000
  Ac7 Ac 0.81996 0.64666 0.21091 1.00000
  Ac8 Ac 0.82021 0.17979 0.21128 1.00000
  Hg1 Hg 0.99811 0.00189 0.46873 1.00000
  Os1 Os 0.99790 0.00210 0.05396 1.00000
  Os2 Os 0.99645 0.50136 0.98733 1.00000
  Os3 Os 0.49848 0.50152 0.98688 1.00000
  Os4 Os 0.49864 0.00355 0.98733 1.00000
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