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CaCu5H11

Alexandria ALEX

Alex-ID: agm006589097 · Space group: Cm (#8)

Basic Information

Formula
CaCu5H11
Alex-ID
agm006589097
Elements
3
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.15
ų
Cell a
4.4970
Å
Cell b
4.4970
Å
Cell c
9.2063
Å
α angle
79.79
°
β angle
79.79
°
γ angle
120.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCu5H11
Ca
1.00 · 5.9%
Cu
5.00 · 29.4%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-58.0827
eV
Raw total energy
-58.0827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2198
eV
DOS at Fermi level
2.1871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_98_spg8

Decomposition

CuH4 CaH10 Cu

Computed at

2024-01-30 09:07:02

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: agm006589097).

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 agm006589097
data_agm006589097
_cell_length_a     4.49702
_cell_length_b     4.49702
_cell_length_c     9.20634
_cell_angle_alpha  79.78788
_cell_angle_beta   79.78788
_cell_angle_gamma  120.32697
_cell_volume       150.15449
_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
  Ca1 Ca 0.20278 0.20278 0.83156 1.00000
  Cu1 Cu 0.94580 0.27575 0.28905 1.00000
  Cu2 Cu 0.05433 0.72107 0.58395 1.00000
  Cu3 Cu 0.72107 0.05433 0.58395 1.00000
  Cu4 Cu 0.27575 0.94580 0.28905 1.00000
  Cu5 Cu 0.52090 0.52090 0.07158 1.00000
  H1 H 0.78886 0.78886 0.70187 1.00000
  H2 H 0.01943 0.01943 0.43848 1.00000
  H3 H 0.96705 0.49609 0.43748 1.00000
  H4 H 0.80520 0.29739 0.70624 1.00000
  H5 H 0.29739 0.80520 0.70624 1.00000
  H6 H 0.49609 0.96705 0.43748 1.00000
  H7 H 0.08670 0.08670 0.16076 1.00000
  H8 H 0.77957 0.49567 0.94229 1.00000
  H9 H 0.35260 0.69079 0.18886 1.00000
  H10 H 0.69079 0.35260 0.18886 1.00000
  H11 H 0.49567 0.77957 0.94229 1.00000
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