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Ho6NiHg3Os2

Alexandria ALEX

Alex-ID: agm046340451 · Space group: C2/m (#12)

Basic Information

Formula
Ho6NiHg3Os2
Alex-ID
agm046340451
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.77
ų
Cell a
7.7040
Å
Cell b
7.7040
Å
Cell c
9.0184
Å
α angle
59.17
°
β angle
59.17
°
γ angle
36.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6NiHg3Os2
Ho
6.00 · 50.0%
Ni
1.00 · 8.3%
Hg
3.00 · 25.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.4027
eV/atom
Corrected total energy
-61.6298
eV
Raw total energy
-61.6298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
9.2428
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Ho6Hg5Os Ho5HgOs2 HoNi HoOs2

Computed at

2024-11-02 04:10:31.597001

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: agm046340451).

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 agm046340451
data_agm046340451
_cell_length_a     7.70400
_cell_length_b     7.70400
_cell_length_c     9.01843
_cell_angle_alpha  59.17425
_cell_angle_beta   59.17425
_cell_angle_gamma  36.95310
_cell_volume       270.77038
_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
  Ho1 Ho 0.57210 0.57210 0.78342 1.00000
  Ho2 Ho 0.75970 0.75970 0.21708 1.00000
  Ho3 Ho 0.42790 0.42790 0.21658 1.00000
  Ho4 Ho 0.90394 0.90394 0.78346 1.00000
  Ho5 Ho 0.24030 0.24030 0.78292 1.00000
  Ho6 Ho 0.09606 0.09606 0.21654 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.83729 0.83729 0.49112 1.00000
  Hg2 Hg 0.16271 0.16271 0.50888 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.66564 0.66564 0.99908 1.00000
  Os2 Os 0.33436 0.33436 0.00092 1.00000
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