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Ho8NiHg2

Alexandria ALEX

Alex-ID: agm003530600 · Space group: C2/m (#12)

Basic Information

Formula
Ho8NiHg2
Alex-ID
agm003530600
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.91
ų
Cell a
5.1918
Å
Cell b
6.7566
Å
Cell c
9.1485
Å
α angle
104.60
°
β angle
106.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8NiHg2
Ho
8.00 · 72.7%
Ni
1.00 · 9.1%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.2108
eV/atom
Corrected total energy
-45.4528
eV
Raw total energy
-45.4528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
9.2007
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

Ho3Ni Ho10NiHg3 Ho

Computed at

2022-03-16 03:19:51.902032

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: agm003530600).

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 agm003530600
data_agm003530600
_cell_length_a     5.19176
_cell_length_b     6.75663
_cell_length_c     9.14847
_cell_angle_alpha  104.59816
_cell_angle_beta   106.48416
_cell_angle_gamma  90.00000
_cell_volume       296.90693
_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 0.41178 0.56634 0.82356 1.00000
  Ho2 Ho 0.65106 0.96131 0.30213 1.00000
  Ho3 Ho 0.79807 0.69287 0.59613 1.00000
  Ho4 Ho 0.97715 0.22006 0.95431 1.00000
  Ho5 Ho 0.20193 0.30713 0.40387 1.00000
  Ho6 Ho 0.34894 0.03869 0.69787 1.00000
  Ho7 Ho 0.58822 0.43366 0.17644 1.00000
  Ho8 Ho 0.02285 0.77994 0.04569 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.81103 0.26823 0.62206 1.00000
  Hg2 Hg 0.18897 0.73177 0.37794 1.00000
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