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Na2Li2CuH6

Alexandria ALEX

Alex-ID: agm006463333 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Li2CuH6
Alex-ID
agm006463333
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.51
ų
Cell a
5.0506
Å
Cell b
5.0506
Å
Cell c
5.4460
Å
α angle
82.62
°
β angle
82.62
°
γ angle
121.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Li2CuH6
Na
2.00 · 18.2%
Li
2.00 · 18.2%
Cu
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-0.1282
eV/atom
Corrected total energy
-31.4748
eV
Raw total energy
-31.4748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3555
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NaH7 Na2CuH3 LiH Cu

Computed at

2024-08-07 21:49:02.553746

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: agm006463333).

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 agm006463333
data_agm006463333
_cell_length_a     5.05056
_cell_length_b     5.05056
_cell_length_c     5.44600
_cell_angle_alpha  82.62341
_cell_angle_beta   82.62341
_cell_angle_gamma  121.33348
_cell_volume       114.50960
_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 0.16623 0.83377 0.50000 1.00000
  Na2 Na 0.83377 0.16623 0.50000 1.00000
  Li1 Li 0.67380 0.32620 0.00000 1.00000
  Li2 Li 0.32620 0.67380 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.78692 0.78692 0.81924 1.00000
  H2 H 0.38584 0.07384 0.80262 1.00000
  H3 H 0.21308 0.21308 0.18076 1.00000
  H4 H 0.07384 0.38584 0.80262 1.00000
  H5 H 0.61416 0.92616 0.19738 1.00000
  H6 H 0.92616 0.61416 0.19738 1.00000
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