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Co2H6RuPt

Alexandria ALEX

Alex-ID: agm007261244 · Space group: P-1 (#2)

Basic Information

Formula
Co2H6RuPt
Alex-ID
agm007261244
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
77.10
ų
Cell a
4.1709
Å
Cell b
4.7868
Å
Cell c
4.9074
Å
α angle
70.40
°
β angle
63.83
°
γ angle
62.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2H6RuPt
Co
2.00 · 20.0%
H
6.00 · 60.0%
Ru
1.00 · 10.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
0.1021
eV/atom
Corrected total energy
-48.0285
eV
Raw total energy
-48.0285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
6.4203
Total magnetisation
2.0720
μB

Additional Information

Prototype ID

ABC2D6_408_spg1

Decomposition

H10Pt CoH H3Pt Ru

Computed at

2024-03-26 05:06:03.142981

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: agm007261244).

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 agm007261244
data_agm007261244
_cell_length_a     4.17090
_cell_length_b     4.78680
_cell_length_c     4.90741
_cell_angle_alpha  70.39557
_cell_angle_beta   63.83438
_cell_angle_gamma  62.79823
_cell_volume       77.10259
_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
  Co1 Co 0.64884 0.60281 0.09463 1.00000
  Co2 Co 0.35116 0.39719 0.90537 1.00000
  H1 H 0.00523 0.26480 0.18914 1.00000
  H2 H 0.17912 0.81845 0.31792 1.00000
  H3 H 0.99477 0.73520 0.81086 1.00000
  H4 H 0.51610 0.24222 0.22505 1.00000
  H5 H 0.82088 0.18155 0.68208 1.00000
  H6 H 0.48390 0.75778 0.77495 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
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