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CaCu2H7

Alexandria ALEX

Alex-ID: agm006198527 · Space group: Pm (#6)

Basic Information

Formula
CaCu2H7
Alex-ID
agm006198527
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
88.12
ų
Cell a
8.9228
Å
Cell b
6.3364
Å
Cell c
8.2416
Å
α angle
46.96
°
β angle
22.64
°
γ angle
33.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCu2H7
H
7.00 · 70.0%
Ca
1.00 · 10.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.0848
eV/atom
Corrected total energy
-33.8485
eV
Raw total energy
-33.8485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_595_spg2

Decomposition

CaH10 Cu CaH2

Computed at

2023-10-28 14:37:04

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: agm006198527).

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 agm006198527
data_agm006198527
_cell_length_a     8.92278
_cell_length_b     6.33635
_cell_length_c     8.24165
_cell_angle_alpha  46.95878
_cell_angle_beta   22.63947
_cell_angle_gamma  33.04800
_cell_volume       88.12342
_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
  H1 H 0.41537 0.63459 0.54169 1.00000
  H2 H 0.40886 0.64150 0.12998 1.00000
  H3 H 0.60452 0.44416 0.51236 1.00000
  H4 H 0.94691 0.60218 0.81628 1.00000
  H5 H 0.44619 0.10441 0.34072 1.00000
  H6 H 0.51636 0.03416 0.70648 1.00000
  H7 H 0.78756 0.26261 0.66574 1.00000
  Ca1 Ca 0.02050 0.02946 0.03263 1.00000
  Cu1 Cu 0.92585 0.62429 0.62293 1.00000
  Cu2 Cu 0.42787 0.12264 0.13119 1.00000
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