Navigation

HEAS Data Platform · Materials Science Database

Na(CuH2)2

Alexandria ALEX

Alex-ID: agm097064482 · Space group: I4_1/amd (#141)

Basic Information

Formula
Na(CuH2)2
Alex-ID
agm097064482
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
147.08
ų
Cell a
7.0818
Å
Cell b
7.0823
Å
Cell c
4.8760
Å
α angle
69.86
°
β angle
69.87
°
γ angle
40.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(CuH2)2
Na
2.00 · 14.3%
Cu
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-44.9498
eV
Raw total energy
-44.9498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_23_spg2

Decomposition

Na2CuH3 NaH7 Cu

Computed at

2025-05-26 23:05:53

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: agm097064482).

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 agm097064482
data_agm097064482
_cell_length_a     7.08175
_cell_length_b     7.08226
_cell_length_c     4.87601
_cell_angle_alpha  69.85819
_cell_angle_beta   69.86936
_cell_angle_gamma  40.27245
_cell_volume       147.07592
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.75000 0.75000 0.75000 1.00000
  Cu1 Cu 0.12500 0.12500 0.12500 1.00000
  Cu2 Cu 0.12500 0.12500 0.62500 1.00000
  Cu3 Cu 0.62500 0.12500 0.12500 1.00000
  Cu4 Cu 0.12500 0.62500 0.12500 1.00000
  H1 H 0.35618 0.35620 0.91438 1.00000
  H2 H 0.35620 0.35618 0.37325 1.00000
  H3 H 0.37325 0.91438 0.35620 1.00000
  H4 H 0.91438 0.37325 0.35618 1.00000
  H5 H 0.89382 0.89380 0.33562 1.00000
  H6 H 0.89380 0.89382 0.87675 1.00000
  H7 H 0.87675 0.33562 0.89380 1.00000
  H8 H 0.33562 0.87675 0.89382 1.00000
Get direct link