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CeH6Ru5

Alexandria ALEX

Alex-ID: agm006534992 · Space group: P-1 (#2)

Basic Information

Formula
CeH6Ru5
Alex-ID
agm006534992
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.88
ų
Cell a
4.8760
Å
Cell b
4.9149
Å
Cell c
5.5894
Å
α angle
63.77
°
β angle
75.95
°
γ angle
78.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH6Ru5
Ce
1.00 · 8.3%
H
6.00 · 50.0%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2087
eV/atom
Formation energy
-0.0841
eV/atom
Corrected total energy
-72.7609
eV
Raw total energy
-72.7609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
7.6735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

H8Ru3 CeH5Ru Ru

Computed at

2024-02-28 19:45:46.481246

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: agm006534992).

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 agm006534992
data_agm006534992
_cell_length_a     4.87603
_cell_length_b     4.91494
_cell_length_c     5.58938
_cell_angle_alpha  63.77383
_cell_angle_beta   75.94686
_cell_angle_gamma  78.38272
_cell_volume       115.88294
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  H1 H 0.05971 0.68899 0.70877 1.00000
  H2 H 0.37366 0.24891 0.58907 1.00000
  H3 H 0.54345 0.25813 0.09673 1.00000
  H4 H 0.45655 0.74187 0.90327 1.00000
  H5 H 0.62634 0.75109 0.41093 1.00000
  H6 H 0.94029 0.31101 0.29123 1.00000
  Ru1 Ru 0.44682 0.46680 0.76524 1.00000
  Ru2 Ru 0.72853 0.97699 0.64648 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
  Ru4 Ru 0.27147 0.02301 0.35352 1.00000
  Ru5 Ru 0.55318 0.53320 0.23476 1.00000
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