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Ho(H2Pt)2

Alexandria ALEX

Alex-ID: agm007290926 · Space group: I4_1/a (#88)

Basic Information

Formula
Ho(H2Pt)2
Alex-ID
agm007290926
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
142.26
ų
Cell a
6.0023
Å
Cell b
6.0023
Å
Cell c
6.0023
Å
α angle
124.11
°
β angle
124.11
°
γ angle
83.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(H2Pt)2
Ho
2.00 · 14.3%
H
8.00 · 57.1%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1968
eV/atom
Formation energy
-0.3626
eV/atom
Corrected total energy
-64.5031
eV
Raw total energy
-64.5031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

HoH3Pt Ho(H3Pt)4 HoHPt3

Computed at

2024-03-15 17:36:50.092597

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: agm007290926).

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 agm007290926
data_agm007290926
_cell_length_a     6.00229
_cell_length_b     6.00229
_cell_length_c     6.00229
_cell_angle_alpha  124.10676
_cell_angle_beta   124.10676
_cell_angle_gamma  83.02285
_cell_volume       142.26086
_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
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
  H1 H 0.38804 0.26359 0.55249 1.00000
  H2 H 0.36196 0.98641 0.94751 1.00000
  H3 H 0.16445 0.61196 0.87555 1.00000
  H4 H 0.71110 0.83555 0.44751 1.00000
  H5 H 0.73641 0.28890 0.12445 1.00000
  H6 H 0.58555 0.63804 0.62445 1.00000
  H7 H 0.03890 0.41445 0.05249 1.00000
  H8 H 0.01359 0.96110 0.37555 1.00000
  Pt1 Pt 0.37500 0.62500 0.25000 1.00000
  Pt2 Pt 0.87500 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.12500 0.75000 1.00000
  Pt4 Pt 0.37500 0.62500 0.75000 1.00000
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