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CeCu5H8

Alexandria ALEX

Alex-ID: agm007059633 · Space group: P1 (#1)

Basic Information

Formula
CeCu5H8
Alex-ID
agm007059633
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.19
ų
Cell a
6.3342
Å
Cell b
5.5012
Å
Cell c
4.9668
Å
α angle
53.31
°
β angle
87.24
°
γ angle
68.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCu5H8
Ce
1.00 · 7.1%
Cu
5.00 · 35.7%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.0943
eV/atom
Corrected total energy
-53.9720
eV
Raw total energy
-53.9720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
8.0674
Total magnetisation
1.0056
μB

Additional Information

Prototype ID

AB5C8_206_spg22

Decomposition

CuH4 CeH3 Cu

Computed at

2024-01-28 14:45:33.490193

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: agm007059633).

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 agm007059633
data_agm007059633
_cell_length_a     6.33418
_cell_length_b     5.50123
_cell_length_c     4.96680
_cell_angle_alpha  53.31166
_cell_angle_beta   87.23763
_cell_angle_gamma  68.11471
_cell_volume       125.19214
_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 0.41751 0.25185 0.41157 1.00000
  Cu1 Cu 0.73623 0.59006 0.36884 1.00000
  Cu2 Cu 0.83767 0.40548 0.98765 1.00000
  Cu3 Cu 0.04695 0.73318 0.54028 1.00000
  Cu4 Cu 0.25595 0.04302 0.06280 1.00000
  Cu5 Cu 0.93801 0.94957 0.89370 1.00000
  H1 H 0.49388 0.85264 0.35517 1.00000
  H2 H 0.30628 0.39024 0.80491 1.00000
  H3 H 0.61126 0.57675 0.08112 1.00000
  H4 H 0.09436 0.10104 0.31612 1.00000
  H5 H 0.70607 0.29681 0.77298 1.00000
  H6 H 0.00263 0.59735 0.32123 1.00000
  H7 H 0.22908 0.87297 0.88838 1.00000
  H8 H 0.82412 0.83905 0.69525 1.00000
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