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Ho(H2Pt)3

Alexandria ALEX

Alex-ID: agm006531332 · Space group: P1 (#1)

Basic Information

Formula
Ho(H2Pt)3
Alex-ID
agm006531332
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.77
ų
Cell a
4.6811
Å
Cell b
5.2882
Å
Cell c
5.9865
Å
α angle
69.59
°
β angle
55.19
°
γ angle
58.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(H2Pt)3
Ho
1.00 · 10.0%
H
6.00 · 60.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.3623
eV/atom
Corrected total energy
-45.9041
eV
Raw total energy
-45.9041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_417_spg146

Decomposition

HoH3Pt Ho(H3Pt)4 HoHPt3

Computed at

2024-02-28 11:45:18.764591

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: agm006531332).

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 agm006531332
data_agm006531332
_cell_length_a     4.68109
_cell_length_b     5.28820
_cell_length_c     5.98647
_cell_angle_alpha  69.59256
_cell_angle_beta   55.19446
_cell_angle_gamma  58.78594
_cell_volume       103.76946
_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 0.02480 0.17272 0.69694 1.00000
  H1 H 0.63571 0.15788 0.52383 1.00000
  H2 H 0.32163 0.57694 0.10010 1.00000
  H3 H 0.56099 0.07283 0.19817 1.00000
  H4 H 0.63387 0.71183 0.60997 1.00000
  H5 H 0.01822 0.55868 0.85924 1.00000
  H6 H 0.27052 0.99651 0.03220 1.00000
  Pt1 Pt 0.41321 0.56377 0.55328 1.00000
  Pt2 Pt 0.20415 0.31766 0.10869 1.00000
  Pt3 Pt 0.91691 0.87118 0.31757 1.00000
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