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NaZnCuH6

Alexandria ALEX

Alex-ID: agm091665896 · Space group: P1 (#1)

Basic Information

Formula
NaZnCuH6
Alex-ID
agm091665896
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.60
ų
Cell a
5.0507
Å
Cell b
5.0472
Å
Cell c
5.8470
Å
α angle
66.89
°
β angle
112.70
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZnCuH6
Na
1.00 · 11.1%
Zn
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-0.0623
eV/atom
Corrected total energy
-26.7561
eV
Raw total energy
-26.7561
eV

Electronic Structure

Indirect band gap
2.7657
eV
Direct band gap
2.7657
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_20_spg1

Decomposition

NaH7 Na2ZnH4 Zn8Cu5 Cu

Computed at

2025-05-28 02:57:50

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: agm091665896).

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 agm091665896
data_agm091665896
_cell_length_a     5.05073
_cell_length_b     5.04720
_cell_length_c     5.84704
_cell_angle_alpha  66.89111
_cell_angle_beta   112.70492
_cell_angle_gamma  119.71348
_cell_volume       115.59741
_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 0.01954 0.09694 0.65109 1.00000
  Zn1 Zn 0.76970 0.33948 0.94661 1.00000
  Cu1 Cu 0.42654 0.68970 0.89130 1.00000
  H1 H 0.60087 0.60686 0.76407 1.00000
  H2 H 0.56633 0.53069 0.22074 1.00000
  H3 H 0.50493 0.06304 0.77421 1.00000
  H4 H 0.85209 0.24996 0.24933 1.00000
  H5 H 0.49112 0.63546 0.22400 1.00000
  H6 H 0.05087 0.50587 0.77865 1.00000
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