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H5(RuPt)2

Alexandria ALEX

Alex-ID: agm007129139 · Space group: C2 (#5)

Basic Information

Formula
H5(RuPt)2
Alex-ID
agm007129139
Elements
3
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
150.24
ų
Cell a
3.5286
Å
Cell b
6.0191
Å
Cell c
7.6174
Å
α angle
87.05
°
β angle
103.14
°
γ angle
107.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5(RuPt)2
H
10.00 · 55.6%
Ru
4.00 · 22.2%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2322
eV/atom
Formation energy
0.1762
eV/atom
Corrected total energy
-90.6806
eV
Raw total energy
-90.6806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
12.3016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1770_spg12

Decomposition

RuPt Ru H3Pt

Computed at

2024-03-15 20:12:59.792762

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: agm007129139).

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 agm007129139
data_agm007129139
_cell_length_a     3.52858
_cell_length_b     6.01915
_cell_length_c     7.61736
_cell_angle_alpha  87.05235
_cell_angle_beta   103.14263
_cell_angle_gamma  107.49392
_cell_volume       150.23605
_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 0.48923 0.91054 0.81332 1.00000
  H2 H 0.76714 0.59256 0.68674 1.00000
  H3 H 0.18434 0.39604 0.33280 1.00000
  H4 H 0.46051 0.09817 0.16665 1.00000
  H5 H 0.80777 0.62919 0.96348 1.00000
  H6 H 0.30304 0.48609 0.09678 1.00000
  H7 H 0.72082 0.01415 0.40204 1.00000
  H8 H 0.21521 0.87315 0.53712 1.00000
  H9 H 0.87591 0.25793 0.93601 1.00000
  H10 H 0.68908 0.23486 0.56620 1.00000
  Ru1 Ru 0.25682 0.11634 0.37468 1.00000
  Ru2 Ru 0.74641 0.87557 0.62712 1.00000
  Ru3 Ru 0.24567 0.62691 0.87286 1.00000
  Ru4 Ru 0.76149 0.38421 0.12497 1.00000
  Pt1 Pt 0.00000 0.99077 0.00033 1.00000
  Pt2 Pt 0.00561 0.51023 0.49895 1.00000
  Pt3 Pt 0.45056 0.25356 0.74937 1.00000
  Pt4 Pt 0.52038 0.74974 0.25059 1.00000
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