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HoH7Pt5

Alexandria ALEX

Alex-ID: agm006564570 · Space group: C2 (#5)

Basic Information

Formula
HoH7Pt5
Alex-ID
agm006564570
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
138.03
ų
Cell a
6.3369
Å
Cell b
6.3369
Å
Cell c
5.2559
Å
α angle
76.43
°
β angle
76.43
°
γ angle
42.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH7Pt5
Ho
1.00 · 7.7%
H
7.00 · 53.8%
Pt
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-0.2344
eV/atom
Corrected total energy
-60.7438
eV
Raw total energy
-60.7438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1068
eV
DOS at Fermi level
2.7662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_68_spg5

Decomposition

HoHPt3 H3Pt

Computed at

2024-02-29 02:33:51.926085

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: agm006564570).

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 agm006564570
data_agm006564570
_cell_length_a     6.33694
_cell_length_b     6.33694
_cell_length_c     5.25587
_cell_angle_alpha  76.43164
_cell_angle_beta   76.43164
_cell_angle_gamma  42.51332
_cell_volume       138.03267
_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 0.84396 0.15604 0.50000 1.00000
  H1 H 0.32027 0.64505 0.69317 1.00000
  H2 H 0.35495 0.67973 0.30683 1.00000
  H3 H 0.27835 0.19111 0.08066 1.00000
  H4 H 0.80889 0.72165 0.91934 1.00000
  H5 H 0.93554 0.06446 0.00000 1.00000
  H6 H 0.64796 0.72878 0.40793 1.00000
  H7 H 0.27122 0.35204 0.59207 1.00000
  Pt1 Pt 0.54469 0.94332 0.65410 1.00000
  Pt2 Pt 0.65547 0.04737 0.08675 1.00000
  Pt3 Pt 0.95263 0.34453 0.91325 1.00000
  Pt4 Pt 0.05668 0.45531 0.34590 1.00000
  Pt5 Pt 0.32783 0.67217 0.00000 1.00000
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