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Cu6HPt8

Alexandria ALEX

Alex-ID: agm072964182 · Space group: P-1 (#2)

Basic Information

Formula
Cu6HPt8
Alex-ID
agm072964182
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.33
ų
Cell a
4.5956
Å
Cell b
5.9981
Å
Cell c
8.7084
Å
α angle
101.26
°
β angle
85.81
°
γ angle
119.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6HPt8
Cu
6.00 · 40.0%
H
1.00 · 6.7%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.0474
eV/atom
Corrected total energy
-77.6146
eV
Raw total energy
-77.6146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_575_spg2

Decomposition

CuPt3 H3Pt CuPt

Computed at

2024-10-06 14:05:37.213989

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: agm072964182).

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 agm072964182
data_agm072964182
_cell_length_a     4.59562
_cell_length_b     5.99807
_cell_length_c     8.70842
_cell_angle_alpha  101.25884
_cell_angle_beta   85.81342
_cell_angle_gamma  119.25298
_cell_volume       205.33227
_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
  Cu1 Cu 0.44345 0.60997 0.26999 1.00000
  Cu2 Cu 0.74898 0.74949 0.99941 1.00000
  Cu3 Cu 0.93568 0.10240 0.26996 1.00000
  Cu4 Cu 0.55655 0.39003 0.73001 1.00000
  Cu5 Cu 0.25102 0.25051 0.00059 1.00000
  Cu6 Cu 0.06432 0.89760 0.73004 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.47054 0.71289 0.58912 1.00000
  Pt2 Pt 0.52946 0.28711 0.41088 1.00000
  Pt3 Pt 0.03533 0.78939 0.41309 1.00000
  Pt4 Pt 0.15244 0.57163 0.86431 1.00000
  Pt5 Pt 0.34555 0.92851 0.13581 1.00000
  Pt6 Pt 0.96467 0.21061 0.58691 1.00000
  Pt7 Pt 0.84756 0.42837 0.13569 1.00000
  Pt8 Pt 0.65445 0.07149 0.86419 1.00000
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