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HoSi(H3Pt)2

Alexandria ALEX

Alex-ID: agm007900563 · Space group: C2/c (#15)

Basic Information

Formula
HoSi(H3Pt)2
Alex-ID
agm007900563
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
223.31
ų
Cell a
6.5826
Å
Cell b
6.5826
Å
Cell c
6.3934
Å
α angle
64.55
°
β angle
115.45
°
γ angle
93.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSi(H3Pt)2
Ho
2.00 · 10.0%
Si
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
-0.3445
eV/atom
Corrected total energy
-90.1220
eV
Raw total energy
-90.1219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_83_spg5

Decomposition

HoH3Pt HoH3 SiH20 SiPt2

Computed at

2025-05-27 05:05:18

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: agm007900563).

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 agm007900563
data_agm007900563
_cell_length_a     6.58255
_cell_length_b     6.58255
_cell_length_c     6.39344
_cell_angle_alpha  64.55061
_cell_angle_beta   115.44939
_cell_angle_gamma  93.56113
_cell_volume       223.30800
_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 0.11910 0.11910 0.75000 1.00000
  Ho2 Ho 0.88090 0.88090 0.25000 1.00000
  Si1 Si 0.72926 0.72926 0.75000 1.00000
  Si2 Si 0.27074 0.27074 0.25000 1.00000
  H1 H 0.51760 0.03141 0.90214 1.00000
  H2 H 0.03141 0.51760 0.59786 1.00000
  H3 H 0.48240 0.96859 0.09786 1.00000
  H4 H 0.96859 0.48240 0.40214 1.00000
  H5 H 0.82411 0.19033 0.85020 1.00000
  H6 H 0.19033 0.82411 0.64980 1.00000
  H7 H 0.17589 0.80967 0.14980 1.00000
  H8 H 0.80967 0.17589 0.35020 1.00000
  H9 H 0.47916 0.37586 0.46573 1.00000
  H10 H 0.37586 0.47916 0.03427 1.00000
  H11 H 0.52084 0.62414 0.53427 1.00000
  H12 H 0.62414 0.52084 0.96573 1.00000
  Pt1 Pt 0.90157 0.38665 0.16553 1.00000
  Pt2 Pt 0.38665 0.90157 0.33447 1.00000
  Pt3 Pt 0.09843 0.61335 0.83447 1.00000
  Pt4 Pt 0.61335 0.09843 0.66553 1.00000
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