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CdH7(RuPt)2

Alexandria ALEX

Alex-ID: agm006512802 · Space group: Cm (#8)

Basic Information

Formula
CdH7(RuPt)2
Alex-ID
agm006512802
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
130.35
ų
Cell a
7.1871
Å
Cell b
7.1871
Å
Cell c
6.8639
Å
α angle
68.49
°
β angle
68.49
°
γ angle
23.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH7(RuPt)2
Cd
1.00 · 8.3%
H
7.00 · 58.3%
Ru
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1895
eV/atom
Formation energy
0.0983
eV/atom
Corrected total energy
-53.1495
eV
Raw total energy
-53.1495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_241_spg44

Decomposition

CdHPt CdH6Pt H3Pt Ru

Computed at

2024-02-29 10:10:16.680454

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: agm006512802).

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 agm006512802
data_agm006512802
_cell_length_a     7.18709
_cell_length_b     7.18709
_cell_length_c     6.86391
_cell_angle_alpha  68.48986
_cell_angle_beta   68.48986
_cell_angle_gamma  23.35957
_cell_volume       130.35340
_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
  Cd1 Cd 0.96920 0.96920 0.07920 1.00000
  H1 H 0.29704 0.29704 0.40587 1.00000
  H2 H 0.70941 0.70941 0.30357 1.00000
  H3 H 0.08464 0.08464 0.35534 1.00000
  H4 H 0.64618 0.64618 0.93251 1.00000
  H5 H 0.26542 0.26542 0.65779 1.00000
  H6 H 0.91714 0.91714 0.62295 1.00000
  H7 H 0.53446 0.53446 0.48051 1.00000
  Ru1 Ru 0.40458 0.40458 0.47532 1.00000
  Ru2 Ru 0.60691 0.60691 0.21268 1.00000
  Pt1 Pt 0.28804 0.28804 0.16194 1.00000
  Pt2 Pt 0.77714 0.77714 0.81265 1.00000
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