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Ce2H7Ru

Alexandria ALEX

Alex-ID: agm006196205 · Space group: R-3m (#166)

Basic Information

Formula
Ce2H7Ru
Alex-ID
agm006196205
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.28
ų
Cell a
4.9161
Å
Cell b
4.9160
Å
Cell c
7.4941
Å
α angle
109.02
°
β angle
70.92
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2H7Ru
H
7.00 · 70.0%
Ce
2.00 · 20.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.4499
eV/atom
Corrected total energy
-48.3210
eV
Raw total energy
-48.3210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.8378
Total magnetisation
2.6529
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

CeH3Ru CeH5Ru CeH3

Computed at

2023-12-03 05:34:11

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: agm006196205).

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 agm006196205
data_agm006196205
_cell_length_a     4.91613
_cell_length_b     4.91604
_cell_length_c     7.49412
_cell_angle_alpha  109.02250
_cell_angle_beta   70.92045
_cell_angle_gamma  120.00037
_cell_volume       145.28391
_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
  H1 H 0.09736 0.74221 0.13547 1.00000
  H2 H 0.84917 0.96933 0.85813 1.00000
  H3 H 0.36002 0.48016 0.85808 1.00000
  H4 H 0.09731 0.23137 0.13558 1.00000
  H5 H 0.47318 0.85556 0.49684 1.00000
  H6 H 0.58645 0.23133 0.13552 1.00000
  H7 H 0.84921 0.48013 0.85802 1.00000
  Ce1 Ce 0.36597 0.96350 0.81855 1.00000
  Ce2 Ce 0.58050 0.74804 0.17515 1.00000
  Ru1 Ru 0.97324 0.35576 0.99683 1.00000
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