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CeCu4H7

Alexandria ALEX

Alex-ID: agm007336074 · Space group: C2/m (#12)

Basic Information

Formula
CeCu4H7
Alex-ID
agm007336074
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.68
ų
Cell a
5.1074
Å
Cell b
5.1074
Å
Cell c
4.6995
Å
α angle
78.17
°
β angle
101.83
°
γ angle
66.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCu4H7
Ce
1.00 · 8.3%
Cu
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.0869
eV/atom
Corrected total energy
-46.2943
eV
Raw total energy
-46.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.3685
Total magnetisation
0.6769
μB

Additional Information

Prototype ID

AB4C7_109_spg12

Decomposition

CuH4 CeH3 Cu

Computed at

2025-04-28 18:06:54

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: agm007336074).

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 agm007336074
data_agm007336074
_cell_length_a     5.10740
_cell_length_b     5.10740
_cell_length_c     4.69945
_cell_angle_alpha  78.17227
_cell_angle_beta   101.82773
_cell_angle_gamma  66.90465
_cell_volume       104.67781
_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 0.50000 1.00000
  Cu1 Cu 0.46142 0.24702 0.80910 1.00000
  Cu2 Cu 0.53858 0.75298 0.19090 1.00000
  Cu3 Cu 0.75298 0.53858 0.80910 1.00000
  Cu4 Cu 0.24702 0.46142 0.19090 1.00000
  H1 H 0.83219 0.16781 0.93870 1.00000
  H2 H 0.16781 0.83219 0.06130 1.00000
  H3 H 0.91218 0.50336 0.22972 1.00000
  H4 H 0.08782 0.49664 0.77028 1.00000
  H5 H 0.50336 0.91218 0.77028 1.00000
  H6 H 0.50000 0.50000 0.50000 1.00000
  H7 H 0.49664 0.08782 0.22972 1.00000
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