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H8Pt3Rh

Alexandria ALEX

Alex-ID: agm006509042 · Space group: C222 (#21)

Basic Information

Formula
H8Pt3Rh
Alex-ID
agm006509042
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
113.72
ų
Cell a
4.8943
Å
Cell b
4.8943
Å
Cell c
5.5000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Pt3Rh
H
8.00 · 66.7%
Pt
3.00 · 25.0%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
0.0132
eV/atom
Corrected total energy
-51.3754
eV
Raw total energy
-51.3754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_3_spg164

Decomposition

H3Pt Pt H8Rh3

Computed at

2024-02-29 21:40:28.464936

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: agm006509042).

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 agm006509042
data_agm006509042
_cell_length_a     4.89427
_cell_length_b     4.89427
_cell_length_c     5.49996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.32366
_cell_volume       113.72076
_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
  H1 H 0.21691 0.78309 0.50000 1.00000
  H2 H 0.21816 0.78184 0.00000 1.00000
  H3 H 0.21916 0.27674 0.74757 1.00000
  H4 H 0.27674 0.21916 0.25243 1.00000
  H5 H 0.72326 0.78084 0.25243 1.00000
  H6 H 0.78084 0.72326 0.74757 1.00000
  H7 H 0.78184 0.21816 0.00000 1.00000
  H8 H 0.78309 0.21691 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.25291 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.74709 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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