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Ce(CuH2)6

Alexandria ALEX

Alex-ID: agm007350127 · Space group: R-3m (#166)

Basic Information

Formula
Ce(CuH2)6
Alex-ID
agm007350127
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.47
ų
Cell a
5.7235
Å
Cell b
5.7235
Å
Cell c
5.7235
Å
α angle
99.14
°
β angle
99.14
°
γ angle
99.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(CuH2)6
Ce
1.00 · 5.3%
Cu
6.00 · 31.6%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
0.0491
eV/atom
Corrected total energy
-68.8374
eV
Raw total energy
-68.8373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.2185
Total magnetisation
0.8134
μB

Additional Information

Prototype ID

AB6C12_95_spg166

Decomposition

CuH4 CeH3 Cu

Computed at

2024-08-13 22:17:40.476111

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: agm007350127).

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 agm007350127
data_agm007350127
_cell_length_a     5.72354
_cell_length_b     5.72354
_cell_length_c     5.72354
_cell_angle_alpha  99.14331
_cell_angle_beta   99.14331
_cell_angle_gamma  99.14331
_cell_volume       179.47162
_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
  Cu1 Cu 0.63771 0.00000 0.36229 1.00000
  Cu2 Cu 0.00000 0.63771 0.36229 1.00000
  Cu3 Cu 0.63771 0.36229 0.00000 1.00000
  Cu4 Cu 0.36229 0.00000 0.63771 1.00000
  Cu5 Cu 0.00000 0.36229 0.63771 1.00000
  Cu6 Cu 0.36229 0.63771 0.00000 1.00000
  H1 H 0.35539 0.35539 0.04667 1.00000
  H2 H 0.35539 0.04667 0.35539 1.00000
  H3 H 0.04667 0.35539 0.35539 1.00000
  H4 H 0.64461 0.64461 0.95333 1.00000
  H5 H 0.64461 0.95333 0.64461 1.00000
  H6 H 0.95333 0.64461 0.64461 1.00000
  H7 H 0.67595 0.13112 0.13112 1.00000
  H8 H 0.86888 0.32405 0.86888 1.00000
  H9 H 0.86888 0.86888 0.32405 1.00000
  H10 H 0.32405 0.86888 0.86888 1.00000
  H11 H 0.13112 0.67595 0.13112 1.00000
  H12 H 0.13112 0.13112 0.67595 1.00000
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