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H8RuPt2Rh

Alexandria ALEX

Alex-ID: agm007177983 · Space group: P-1 (#2)

Basic Information

Formula
H8RuPt2Rh
Alex-ID
agm007177983
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.62
ų
Cell a
4.5863
Å
Cell b
4.9455
Å
Cell c
5.4048
Å
α angle
93.34
°
β angle
123.57
°
γ angle
106.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8RuPt2Rh
H
8.00 · 66.7%
Ru
1.00 · 8.3%
Pt
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
0.0632
eV/atom
Corrected total energy
-53.9627
eV
Raw total energy
-53.9627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_394_spg2

Decomposition

RuPt H3Pt H8Rh3 Ru

Computed at

2024-03-16 06:38:43.258634

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: agm007177983).

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 agm007177983
data_agm007177983
_cell_length_a     4.58630
_cell_length_b     4.94549
_cell_length_c     5.40481
_cell_angle_alpha  93.33595
_cell_angle_beta   123.57162
_cell_angle_gamma  106.13509
_cell_volume       94.61737
_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 0.51645 0.20004 0.17703 1.00000
  H2 H 0.70555 0.26032 0.90476 1.00000
  H3 H 0.48355 0.79996 0.82297 1.00000
  H4 H 0.80194 0.71237 0.64564 1.00000
  H5 H 0.19806 0.28763 0.35436 1.00000
  H6 H 0.92831 0.82361 0.26726 1.00000
  H7 H 0.07169 0.17639 0.73274 1.00000
  H8 H 0.29445 0.73968 0.09524 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.69633 0.31811 0.58151 1.00000
  Pt2 Pt 0.30367 0.68189 0.41849 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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