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Ce(CuH4)2

Alexandria ALEX

Alex-ID: agm094898993 · Space group: P-1 (#2)

Basic Information

Formula
Ce(CuH4)2
Alex-ID
agm094898993
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.77
ų
Cell a
3.4731
Å
Cell b
6.1979
Å
Cell c
4.6692
Å
α angle
98.62
°
β angle
89.90
°
γ angle
107.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(CuH4)2
Ce
1.00 · 9.1%
Cu
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-0.1010
eV/atom
Corrected total energy
-41.2824
eV
Raw total energy
-41.2824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
4.1939
Total magnetisation
0.2988
μB

Additional Information

Prototype ID

AB2C8_884_spg12

Decomposition

CuH4 CeH3 Cu

Computed at

2025-06-11 22:00:02

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: agm094898993).

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 agm094898993
data_agm094898993
_cell_length_a     3.47309
_cell_length_b     6.19788
_cell_length_c     4.66923
_cell_angle_alpha  98.62356
_cell_angle_beta   89.90092
_cell_angle_gamma  107.32047
_cell_volume       94.76864
_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 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.83353 0.65144 0.46461 1.00000
  Cu2 Cu 0.16647 0.34856 0.53539 1.00000
  H1 H 0.07194 0.13973 0.25751 1.00000
  H2 H 0.92806 0.86027 0.74249 1.00000
  H3 H 0.88192 0.76918 0.16411 1.00000
  H4 H 0.11808 0.23082 0.83589 1.00000
  H5 H 0.41570 0.93661 0.48999 1.00000
  H6 H 0.58430 0.06339 0.51001 1.00000
  H7 H 0.31820 0.63451 0.61806 1.00000
  H8 H 0.68180 0.36549 0.38194 1.00000
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