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CeZr(H3Ru)2

Alexandria ALEX

Alex-ID: agm007708463 · Space group: C2/c (#15)

Basic Information

Formula
CeZr(H3Ru)2
Alex-ID
agm007708463
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.39
ų
Cell a
7.0630
Å
Cell b
7.0630
Å
Cell c
4.5815
Å
α angle
91.92
°
β angle
91.92
°
γ angle
114.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZr(H3Ru)2
Ce
2.00 · 10.0%
Zr
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-0.3671
eV/atom
Corrected total energy
-112.2855
eV
Raw total energy
-112.2855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
13.1512
Total magnetisation
1.5707
μB

Additional Information

Prototype ID

ABC2D6_1205_spg15

Decomposition

CeH5Ru ZrH3Ru ZrRu

Computed at

2024-03-05 20:15:31.686981

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: agm007708463).

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 agm007708463
data_agm007708463
_cell_length_a     7.06302
_cell_length_b     7.06302
_cell_length_c     4.58152
_cell_angle_alpha  91.92440
_cell_angle_beta   91.92440
_cell_angle_gamma  114.61133
_cell_volume       207.38981
_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 0.35550 0.64450 0.25000 1.00000
  Ce2 Ce 0.64450 0.35550 0.75000 1.00000
  Zr1 Zr 0.88850 0.11150 0.25000 1.00000
  Zr2 Zr 0.11150 0.88850 0.75000 1.00000
  H1 H 0.35174 0.96172 0.46017 1.00000
  H2 H 0.03828 0.64826 0.03983 1.00000
  H3 H 0.64826 0.03828 0.53983 1.00000
  H4 H 0.96172 0.35174 0.96017 1.00000
  H5 H 0.32642 0.32960 0.50247 1.00000
  H6 H 0.67040 0.67358 0.99753 1.00000
  H7 H 0.67358 0.67040 0.49753 1.00000
  H8 H 0.32960 0.32642 0.00247 1.00000
  H9 H 0.54971 0.19715 0.21066 1.00000
  H10 H 0.80285 0.45029 0.28934 1.00000
  H11 H 0.45029 0.80285 0.78934 1.00000
  H12 H 0.19715 0.54971 0.71066 1.00000
  Ru1 Ru 0.11294 0.28766 0.74532 1.00000
  Ru2 Ru 0.71234 0.88706 0.75468 1.00000
  Ru3 Ru 0.88706 0.71234 0.25468 1.00000
  Ru4 Ru 0.28766 0.11294 0.24532 1.00000
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