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H6RuPt2

Alexandria ALEX

Alex-ID: agm006579995 · Space group: Pnnm (#58)

Basic Information

Formula
H6RuPt2
Alex-ID
agm006579995
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
144.74
ų
Cell a
3.9730
Å
Cell b
5.0216
Å
Cell c
7.2549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6RuPt2
H
12.00 · 66.7%
Ru
2.00 · 11.1%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
0.1050
eV/atom
Corrected total energy
-79.8915
eV
Raw total energy
-79.8915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
9.5620
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB2C6_644_spg14

Decomposition

Ru H3Pt

Computed at

2024-02-28 19:17:42.014641

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: agm006579995).

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 agm006579995
data_agm006579995
_cell_length_a     3.97299
_cell_length_b     5.02160
_cell_length_c     7.25491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.74100
_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 0.77472 0.20165 0.14947 1.00000
  H2 H 0.77472 0.20165 0.85053 1.00000
  H3 H 0.77558 0.17307 0.50000 1.00000
  H4 H 0.27558 0.32693 0.00000 1.00000
  H5 H 0.27472 0.29835 0.64947 1.00000
  H6 H 0.27472 0.29835 0.35053 1.00000
  H7 H 0.22528 0.79835 0.85053 1.00000
  H8 H 0.22528 0.79835 0.14947 1.00000
  H9 H 0.22442 0.82693 0.50000 1.00000
  H10 H 0.72442 0.67307 0.00000 1.00000
  H11 H 0.72528 0.70165 0.35053 1.00000
  H12 H 0.72528 0.70165 0.64947 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.69189 1.00000
  Pt2 Pt 0.50000 0.50000 0.80811 1.00000
  Pt3 Pt 0.50000 0.50000 0.19189 1.00000
  Pt4 Pt 0.00000 0.00000 0.30811 1.00000
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