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Ca2Cu2H5

Alexandria ALEX

Alex-ID: agm006996007 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Cu2H5
Alex-ID
agm006996007
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.37
ų
Cell a
3.8693
Å
Cell b
9.7532
Å
Cell c
4.9603
Å
α angle
134.43
°
β angle
88.74
°
γ angle
69.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cu2H5
H
5.00 · 55.6%
Ca
2.00 · 22.2%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.3400
eV/atom
Corrected total energy
-31.5823
eV
Raw total energy
-31.5823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_977_spg12

Decomposition

CaH10 Cu CaH2

Computed at

2024-01-03 13:53:07.059132

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: agm006996007).

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 agm006996007
data_agm006996007
_cell_length_a     3.86931
_cell_length_b     9.75320
_cell_length_c     4.96028
_cell_angle_alpha  134.42851
_cell_angle_beta   88.73827
_cell_angle_gamma  69.82028
_cell_volume       115.37044
_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 0.43197 0.83959 0.36678 1.00000
  H2 H 0.56803 0.16041 0.63322 1.00000
  H3 H 0.35119 0.37321 0.40263 1.00000
  H4 H 0.64881 0.62679 0.59737 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.97688 0.25437 0.97742 1.00000
  Ca2 Ca 0.02312 0.74563 0.02258 1.00000
  Cu1 Cu 0.46750 0.83123 0.67634 1.00000
  Cu2 Cu 0.53250 0.16877 0.32366 1.00000
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