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HoH6Pt2Rh

Alexandria ALEX

Alex-ID: agm004972003 · Space group: Cm (#8)

Basic Information

Formula
HoH6Pt2Rh
Alex-ID
agm004972003
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.61
ų
Cell a
5.1037
Å
Cell b
5.4173
Å
Cell c
5.3507
Å
α angle
84.01
°
β angle
125.35
°
γ angle
125.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH6Pt2Rh
Ho
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.3679
eV/atom
Corrected total energy
-47.2232
eV
Raw total energy
-47.2232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1998
eV
DOS at Fermi level
0.9022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1252_spg8

Decomposition

Ho(H3Pt)4 HoH6Rh HoHPt3 H8Rh3

Computed at

2022-07-23 14:31:44.064969

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: agm004972003).

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 agm004972003
data_agm004972003
_cell_length_a     5.10367
_cell_length_b     5.41734
_cell_length_c     5.35069
_cell_angle_alpha  84.00521
_cell_angle_beta   125.35175
_cell_angle_gamma  125.75490
_cell_volume       91.61494
_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 0.09695 0.54857 0.62007 1.00000
  H1 H 0.44549 0.07535 0.51635 1.00000
  H2 H 0.50390 0.02703 0.12713 1.00000
  H3 H 0.74612 0.72380 0.16600 1.00000
  H4 H 0.09675 0.33950 0.07357 1.00000
  H5 H 0.69015 0.62021 0.71943 1.00000
  H6 H 0.09588 0.10876 0.71264 1.00000
  Pt1 Pt 0.57359 0.75949 0.37116 1.00000
  Pt2 Pt 0.62013 0.28240 0.89484 1.00000
  Rh1 Rh 0.09661 0.99255 0.10133 1.00000
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