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CaCuH4

Alexandria ALEX

Alex-ID: agm007358080 · Space group: C2/c (#15)

Basic Information

Formula
CaCuH4
Alex-ID
agm007358080
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
128.41
ų
Cell a
5.2481
Å
Cell b
5.2481
Å
Cell c
6.1802
Å
α angle
78.33
°
β angle
78.33
°
γ angle
123.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCuH4
Ca
2.00 · 16.7%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1438
eV/atom
Formation energy
-0.2123
eV/atom
Corrected total energy
-40.7890
eV
Raw total energy
-40.7890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

CaH10 Cu CaH2

Computed at

2024-08-07 20:14:25.505327

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: agm007358080).

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 agm007358080
data_agm007358080
_cell_length_a     5.24807
_cell_length_b     5.24807
_cell_length_c     6.18016
_cell_angle_alpha  78.33301
_cell_angle_beta   78.33301
_cell_angle_gamma  123.46081
_cell_volume       128.40961
_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 0.38629 0.61371 0.25000 1.00000
  Ca2 Ca 0.61371 0.38629 0.75000 1.00000
  Cu1 Cu 0.94610 0.05390 0.75000 1.00000
  Cu2 Cu 0.05390 0.94610 0.25000 1.00000
  H1 H 0.43666 0.11330 0.16191 1.00000
  H2 H 0.23941 0.10627 0.55592 1.00000
  H3 H 0.88670 0.56334 0.33809 1.00000
  H4 H 0.89373 0.76059 0.94408 1.00000
  H5 H 0.10627 0.23941 0.05592 1.00000
  H6 H 0.11330 0.43666 0.66191 1.00000
  H7 H 0.76059 0.89373 0.44408 1.00000
  H8 H 0.56334 0.88670 0.83809 1.00000
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