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Na2Cu2H5

Alexandria ALEX

Alex-ID: agm007180915 · Space group: P-1 (#2)

Basic Information

Formula
Na2Cu2H5
Alex-ID
agm007180915
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
89.23
ų
Cell a
2.8551
Å
Cell b
5.9519
Å
Cell c
5.9012
Å
α angle
113.50
°
β angle
89.43
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cu2H5
Na
2.00 · 22.2%
Cu
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-27.1451
eV
Raw total energy
-27.1451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_222_spg12

Decomposition

Na2CuH3 NaH7 Cu

Computed at

2024-01-27 19:46:50.176060

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: agm007180915).

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 agm007180915
data_agm007180915
_cell_length_a     2.85514
_cell_length_b     5.95189
_cell_length_c     5.90118
_cell_angle_alpha  113.49571
_cell_angle_beta   89.42651
_cell_angle_gamma  103.06223
_cell_volume       89.22686
_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
  Na1 Na 0.40071 0.78856 0.23369 1.00000
  Na2 Na 0.59929 0.21144 0.76631 1.00000
  Cu1 Cu 0.87522 0.72342 0.73795 1.00000
  Cu2 Cu 0.12478 0.27658 0.26205 1.00000
  H1 H 0.94469 0.88233 0.57524 1.00000
  H2 H 0.05531 0.11767 0.42476 1.00000
  H3 H 0.69322 0.41032 0.20345 1.00000
  H4 H 0.30678 0.58968 0.79655 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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