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Na(Cu2H)2

Alexandria ALEX

Alex-ID: agm096090403 · Space group: P2/m (#10)

Basic Information

Formula
Na(Cu2H)2
Alex-ID
agm096090403
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
80.45
ų
Cell a
2.6552
Å
Cell b
4.2118
Å
Cell c
7.3419
Å
α angle
101.53
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Cu2H)2
Na
1.00 · 14.3%
Cu
4.00 · 57.1%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
0.0684
eV/atom
Corrected total energy
-23.9597
eV
Raw total energy
-23.9597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_164_spg65

Decomposition

Na2CuH3 NaH7 Cu

Computed at

2025-04-12 02:56:50

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: agm096090403).

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 agm096090403
data_agm096090403
_cell_length_a     2.65519
_cell_length_b     4.21185
_cell_length_c     7.34192
_cell_angle_alpha  101.53287
_cell_angle_beta   90.01033
_cell_angle_gamma  89.99362
_cell_volume       80.44873
_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 0.64852 0.78626 0.07152 1.00000
  Cu1 Cu 0.14160 0.61525 0.69006 1.00000
  Cu2 Cu 0.14070 0.95572 0.45278 1.00000
  Cu3 Cu 0.64181 0.13944 0.75567 1.00000
  Cu4 Cu 0.64122 0.43105 0.38739 1.00000
  H1 H 0.14335 0.37202 0.86200 1.00000
  H2 H 0.14281 0.20027 0.28057 1.00000
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