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Na3CuH7

Alexandria ALEX

Alex-ID: agm006452965 · Space group: Cm (#8)

Basic Information

Formula
Na3CuH7
Alex-ID
agm006452965
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
153.60
ų
Cell a
5.9970
Å
Cell b
5.9970
Å
Cell c
5.3861
Å
α angle
62.95
°
β angle
62.95
°
γ angle
77.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CuH7
Na
3.00 · 27.3%
Cu
1.00 · 9.1%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
-0.0537
eV/atom
Corrected total energy
-31.3864
eV
Raw total energy
-31.3864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_596_spg8

Decomposition

Na2CuH3 NaH7 NaH

Computed at

2023-12-30 15:56:16

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: agm006452965).

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 agm006452965
data_agm006452965
_cell_length_a     5.99702
_cell_length_b     5.99702
_cell_length_c     5.38614
_cell_angle_alpha  62.94570
_cell_angle_beta   62.94570
_cell_angle_gamma  77.00191
_cell_volume       153.59556
_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 0.84392 0.26163 0.34877 1.00000
  Na2 Na 0.65250 0.65250 0.74510 1.00000
  Na3 Na 0.26163 0.84392 0.34877 1.00000
  Cu1 Cu 0.82359 0.82359 0.07828 1.00000
  H1 H 0.93824 0.93824 0.21044 1.00000
  H2 H 0.43563 0.11158 0.53921 1.00000
  H3 H 0.10442 0.42494 0.69170 1.00000
  H4 H 0.11158 0.43563 0.53921 1.00000
  H5 H 0.61511 0.61511 0.33457 1.00000
  H6 H 0.42494 0.10442 0.69170 1.00000
  H7 H 0.91343 0.91343 0.72224 1.00000
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