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CaCu5H12

Alexandria ALEX

Alex-ID: agm006540753 · Space group: P-1 (#2)

Basic Information

Formula
CaCu5H12
Alex-ID
agm006540753
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.59
ų
Cell a
5.5360
Å
Cell b
5.7366
Å
Cell c
6.5683
Å
α angle
55.08
°
β angle
61.72
°
γ angle
73.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCu5H12
Ca
1.00 · 5.6%
Cu
5.00 · 27.8%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1983
eV/atom
Formation energy
0.0487
eV/atom
Corrected total energy
-60.8016
eV
Raw total energy
-60.8016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_153_spg2

Decomposition

CuH4 CaH10 Cu

Computed at

2024-01-27 06:54:48.484396

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: agm006540753).

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 agm006540753
data_agm006540753
_cell_length_a     5.53602
_cell_length_b     5.73663
_cell_length_c     6.56833
_cell_angle_alpha  55.07855
_cell_angle_beta   61.71937
_cell_angle_gamma  73.44117
_cell_volume       150.59421
_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 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.26233 0.61223 0.28694 1.00000
  Cu2 Cu 0.73767 0.38777 0.71306 1.00000
  Cu3 Cu 0.09364 0.55067 0.76084 1.00000
  Cu4 Cu 0.90636 0.44933 0.23916 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.97737 0.24170 0.11310 1.00000
  H2 H 0.02263 0.75830 0.88690 1.00000
  H3 H 0.76229 0.63007 0.75964 1.00000
  H4 H 0.23771 0.36993 0.24036 1.00000
  H5 H 0.74378 0.22199 0.57117 1.00000
  H6 H 0.25622 0.77801 0.42883 1.00000
  H7 H 0.57598 0.49675 0.25718 1.00000
  H8 H 0.42402 0.50325 0.74282 1.00000
  H9 H 0.89205 0.70573 0.31921 1.00000
  H10 H 0.10795 0.29427 0.68079 1.00000
  H11 H 0.68183 0.08447 0.02667 1.00000
  H12 H 0.31817 0.91553 0.97333 1.00000
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