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Ce(CuH2)4

Alexandria ALEX

Alex-ID: agm007339469 · Space group: P-1 (#2)

Basic Information

Formula
Ce(CuH2)4
Alex-ID
agm007339469
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.79
ų
Cell a
4.4505
Å
Cell b
5.2813
Å
Cell c
6.6386
Å
α angle
96.67
°
β angle
97.90
°
γ angle
126.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(CuH2)4
Ce
1.00 · 7.7%
Cu
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.0785
eV/atom
Corrected total energy
-49.5123
eV
Raw total energy
-49.5123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
6.7644
Total magnetisation
0.8943
μB

Additional Information

Prototype ID

AB4C8_153_spg12

Decomposition

CuH4 CeH3 Cu

Computed at

2025-05-27 22:27:19

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: agm007339469).

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 agm007339469
data_agm007339469
_cell_length_a     4.45050
_cell_length_b     5.28125
_cell_length_c     6.63864
_cell_angle_alpha  96.66937
_cell_angle_beta   97.90301
_cell_angle_gamma  126.81543
_cell_volume       119.79036
_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 0.23084 0.73000 0.49985 1.00000
  Cu1 Cu 0.93284 0.04918 0.84842 1.00000
  Cu2 Cu 0.57146 0.93231 0.13648 1.00000
  Cu3 Cu 0.52846 0.41290 0.15170 1.00000
  Cu4 Cu 0.88925 0.52949 0.86333 1.00000
  H1 H 0.41938 0.27373 0.88185 1.00000
  H2 H 0.68328 0.75573 0.31794 1.00000
  H3 H 0.86628 0.25563 0.68159 1.00000
  H4 H 0.59500 0.20567 0.31839 1.00000
  H5 H 0.04179 0.66311 0.13149 1.00000
  H6 H 0.04197 0.18764 0.11851 1.00000
  H7 H 0.77936 0.70623 0.68208 1.00000
  H8 H 0.42009 0.79838 0.86838 1.00000
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