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Na4CuH6

Alexandria ALEX

Alex-ID: agm096818404 · Space group: Ama2 (#40)

Alexandria Database API

Basic Information

Formula
Na4CuH6
Alex-ID
agm096818404
Elements
3
Sites
22
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
292.86
ų
Cell a
6.5630
Å
Cell b
6.5605
Å
Cell c
6.8023
Å
α angle
89.99
°
β angle
90.08
°
γ angle
89.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4CuH6
Na
8.00 · 36.4%
Cu
2.00 · 9.1%
H
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-0.0987
eV/atom
Corrected total energy
-59.9211
eV
Raw total energy
-59.9211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1595
eV
DOS at Fermi level
5.1982
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

AB4C6_35_spg167

Decomposition

Na2CuH3 NaH7 NaH

Computed at

2025-05-27 04:47:42

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: agm096818404).

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 agm096818404
data_agm096818404
_cell_length_a     6.56298
_cell_length_b     6.56048
_cell_length_c     6.80227
_cell_angle_alpha  89.99278
_cell_angle_beta   90.08233
_cell_angle_gamma  89.33907
_cell_volume       292.86086
_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 0.37096 0.79898 0.47728 1.00000
  Na2 Na 0.66165 0.16160 0.72743 1.00000
  Na3 Na 0.18490 0.29629 0.25737 1.00000
  Na4 Na 0.79701 0.68507 0.75869 1.00000
  Na5 Na 0.66156 0.16146 0.22730 1.00000
  Na6 Na 0.29846 0.87093 0.97707 1.00000
  Na7 Na 0.79653 0.68523 0.19681 1.00000
  Na8 Na 0.18573 0.29755 0.69545 1.00000
  Cu1 Cu 0.97376 0.93767 0.47745 1.00000
  Cu2 Cu 0.43765 0.47374 0.97715 1.00000
  H1 H 0.72477 0.88743 0.47766 1.00000
  H2 H 0.42708 0.19304 0.47674 1.00000
  H3 H 0.01653 0.68230 0.47807 1.00000
  H4 H 0.92846 0.18934 0.47738 1.00000
  H5 H 0.68922 0.42838 0.97786 1.00000
  H6 H 0.18230 0.51656 0.97686 1.00000
  H7 H 0.38737 0.22465 0.97713 1.00000
  H8 H 0.69341 0.92699 0.97724 1.00000
  H9 H 0.09314 0.94729 0.26423 1.00000
  H10 H 0.09418 0.94815 0.69048 1.00000
  H11 H 0.44752 0.59380 0.19033 1.00000
  H12 H 0.44780 0.59354 0.76402 1.00000
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