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CeH3Ru

Alexandria ALEX

Alex-ID: agm007709010 · Space group: C2/c (#15)

Basic Information

Formula
CeH3Ru
Alex-ID
agm007709010
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.02
ų
Cell a
5.9988
Å
Cell b
5.9988
Å
Cell c
6.4225
Å
α angle
77.10
°
β angle
77.10
°
γ angle
99.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH3Ru
Ce
4.00 · 20.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.4377
eV/atom
Corrected total energy
-108.4701
eV
Raw total energy
-108.4701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
13.2320
Total magnetisation
0.7135
μB

Additional Information

Prototype ID

ABC3_438_spg15

Decomposition

CeH3Ru

Computed at

2024-03-05 10:44:08.371125

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: agm007709010).

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 agm007709010
data_agm007709010
_cell_length_a     5.99876
_cell_length_b     5.99876
_cell_length_c     6.42248
_cell_angle_alpha  77.10380
_cell_angle_beta   77.10380
_cell_angle_gamma  99.38106
_cell_volume       214.02270
_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 0.85840 0.14160 0.25000 1.00000
  Ce2 Ce 0.14160 0.85840 0.75000 1.00000
  Ce3 Ce 0.40196 0.59804 0.25000 1.00000
  Ce4 Ce 0.59804 0.40196 0.75000 1.00000
  H1 H 0.43539 0.93103 0.39381 1.00000
  H2 H 0.06897 0.56461 0.10619 1.00000
  H3 H 0.56461 0.06897 0.60619 1.00000
  H4 H 0.93103 0.43539 0.89381 1.00000
  H5 H 0.17779 0.20404 0.45191 1.00000
  H6 H 0.79596 0.82221 0.04809 1.00000
  H7 H 0.82221 0.79596 0.54809 1.00000
  H8 H 0.20404 0.17779 0.95191 1.00000
  H9 H 0.56276 0.30600 0.12706 1.00000
  H10 H 0.69400 0.43724 0.37294 1.00000
  H11 H 0.43724 0.69400 0.87294 1.00000
  H12 H 0.30600 0.56276 0.62706 1.00000
  Ru1 Ru 0.06908 0.32806 0.68289 1.00000
  Ru2 Ru 0.67194 0.93092 0.81711 1.00000
  Ru3 Ru 0.93092 0.67194 0.31711 1.00000
  Ru4 Ru 0.32806 0.06908 0.18289 1.00000
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