NaLi3(CuH3)2

Alexandria ALEX

Alex-ID: agm096885196 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

NaLi3(CuH3)2

Alex-ID

agm096885196

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

256.51

Å³

Cell a

3.1138

Cell b

5.0957

Cell c

16.4832

α angle

101.26

β angle

90.09

γ angle

90.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaLi3(CuH3)2

2.00 · 8.3%

6.00 · 25.0%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0755

eV/atom

Formation energy

-0.2250

eV/atom

Corrected total energy

-75.0370

Raw total energy

-75.0370

Electronic Structure

Indirect band gap

1.6165

Direct band gap

2.0681

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_1561_spg8

Decomposition

NaH7 Na2CuH3 LiH Cu

Computed at

2025-05-27 03:13:02

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: agm096885196).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm096885196
data_agm096885196
_cell_length_a     3.11385
_cell_length_b     5.09569
_cell_length_c     16.48323
_cell_angle_alpha  101.26162
_cell_angle_beta   90.09039
_cell_angle_gamma  90.05625
_cell_volume       256.50652
_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 0.41367 0.82310 0.05485 1.00000
  Na2 Na 0.91603 0.32304 0.55487 1.00000
  Li1 Li 0.91626 0.35652 0.12606 1.00000
  Li2 Li 0.91994 0.72978 0.86953 1.00000
  Li3 Li 0.41808 0.85652 0.62605 1.00000
  Li4 Li 0.41683 0.22971 0.36953 1.00000
  Li5 Li 0.41895 0.30281 0.93356 1.00000
  Li6 Li 0.91682 0.80280 0.43357 1.00000
  Cu1 Cu 0.41468 0.66684 0.29315 1.00000
  Cu2 Cu 0.41662 0.41014 0.71788 1.00000
  Cu3 Cu 0.91652 0.16689 0.79312 1.00000
  Cu4 Cu 0.91477 0.91002 0.21789 1.00000
  H1 H 0.91453 0.58518 0.23941 1.00000
  H2 H 0.91737 0.48979 0.76680 1.00000
  H3 H 0.41648 0.08526 0.73940 1.00000
  H4 H 0.41540 0.98970 0.26680 1.00000
  H5 H 0.41584 0.35054 0.05444 1.00000
  H6 H 0.42055 0.66887 0.92643 1.00000
  H7 H 0.91749 0.85057 0.55444 1.00000
  H8 H 0.91719 0.16884 0.42643 1.00000
  H9 H 0.91471 0.00189 0.13162 1.00000
  H10 H 0.91823 0.11466 0.88627 1.00000
  H11 H 0.41693 0.50193 0.63161 1.00000
  H12 H 0.41611 0.61462 0.38629 1.00000

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