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HoCoNiH6

Alexandria ALEX

Alex-ID: agm006992500 · Space group: P-6m2 (#187)

Basic Information

Formula
HoCoNiH6
Alex-ID
agm006992500
Elements
4
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
66.88
ų
Cell a
4.3698
Å
Cell b
4.3698
Å
Cell c
4.0445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCoNiH6
Ho
1.00 · 11.1%
Co
1.00 · 11.1%
Ni
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.4138
eV/atom
Corrected total energy
-40.6491
eV
Raw total energy
-40.6491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0732
eV
DOS at Fermi level
4.9038
Total magnetisation
0.1840
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

HoCoH6 Ho(NiH3)2 Co

Computed at

2024-05-04 03:04:41.720733

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: agm006992500).

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 agm006992500
data_agm006992500
_cell_length_a     4.36976
_cell_length_b     4.36976
_cell_length_c     4.04447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       66.88183
_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 0.33333 0.66667 0.00009 1.00000
  Co1 Co 0.66667 0.33333 0.50002 1.00000
  Ni1 Ni 0.00000 0.00000 0.50011 1.00000
  H1 H 0.34306 0.17138 0.75680 1.00000
  H2 H 0.82833 0.65696 0.24331 1.00000
  H3 H 0.82863 0.17167 0.24331 1.00000
  H4 H 0.34304 0.17137 0.24331 1.00000
  H5 H 0.82862 0.17168 0.75680 1.00000
  H6 H 0.82832 0.65694 0.75680 1.00000
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