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Ho(H2Pt)6

Alexandria ALEX

Alex-ID: agm006556989 · Space group: R-3 (#148)

Basic Information

Formula
Ho(H2Pt)6
Alex-ID
agm006556989
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
173.99
ų
Cell a
6.2214
Å
Cell b
6.2214
Å
Cell c
6.2214
Å
α angle
111.01
°
β angle
111.01
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(H2Pt)6
Ho
1.00 · 5.3%
H
12.00 · 63.2%
Pt
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.1711
eV/atom
Corrected total energy
-83.2344
eV
Raw total energy
-83.2344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Ho(H3Pt)4 HoHPt3 H3Pt

Computed at

2024-02-26 10:35:07

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: agm006556989).

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 agm006556989
data_agm006556989
_cell_length_a     6.22144
_cell_length_b     6.22144
_cell_length_c     6.22144
_cell_angle_alpha  111.01356
_cell_angle_beta   111.01356
_cell_angle_gamma  111.01356
_cell_volume       173.98732
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.42878 0.17988 0.45858 1.00000
  H2 H 0.17988 0.45858 0.42878 1.00000
  H3 H 0.45858 0.42878 0.17988 1.00000
  H4 H 0.57122 0.82012 0.54142 1.00000
  H5 H 0.82012 0.54142 0.57122 1.00000
  H6 H 0.54142 0.57122 0.82012 1.00000
  H7 H 0.18292 0.98558 0.64223 1.00000
  H8 H 0.35777 0.81708 0.01442 1.00000
  H9 H 0.01442 0.35777 0.81708 1.00000
  H10 H 0.81708 0.01442 0.35777 1.00000
  H11 H 0.64223 0.18292 0.98558 1.00000
  H12 H 0.98558 0.64223 0.18292 1.00000
  Pt1 Pt 0.16663 0.27248 0.58305 1.00000
  Pt2 Pt 0.72752 0.41695 0.83337 1.00000
  Pt3 Pt 0.41695 0.83337 0.72752 1.00000
  Pt4 Pt 0.83337 0.72752 0.41695 1.00000
  Pt5 Pt 0.27248 0.58305 0.16663 1.00000
  Pt6 Pt 0.58305 0.16663 0.27248 1.00000
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