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NaZnCuH3

Alexandria ALEX

Alex-ID: agm007648707 · Space group: C2/m (#12)

Basic Information

Formula
NaZnCuH3
Alex-ID
agm007648707
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.51
ų
Cell a
2.9694
Å
Cell b
5.5151
Å
Cell c
10.2948
Å
α angle
105.10
°
β angle
102.67
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZnCuH3
Na
2.00 · 16.7%
Zn
2.00 · 16.7%
Cu
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-0.0333
eV/atom
Corrected total energy
-33.3530
eV
Raw total energy
-33.3530
eV

Electronic Structure

Indirect band gap
0.2539
eV
Direct band gap
0.3405
eV
DOS at Fermi level
0.7737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_461_spg11

Decomposition

NaH7 Na2ZnH4 Zn8Cu5 Cu

Computed at

2025-05-27 16:05:20

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: agm007648707).

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 agm007648707
data_agm007648707
_cell_length_a     2.96939
_cell_length_b     5.51506
_cell_length_c     10.29476
_cell_angle_alpha  105.10273
_cell_angle_beta   102.66688
_cell_angle_gamma  90.01818
_cell_volume       158.51037
_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 0.93260 0.16700 0.33357 1.00000
  Na2 Na 0.06740 0.83300 0.66643 1.00000
  Zn1 Zn 0.65125 0.44545 0.89414 1.00000
  Zn2 Zn 0.34875 0.55455 0.10586 1.00000
  Cu1 Cu 0.57412 0.32285 0.64839 1.00000
  Cu2 Cu 0.42589 0.67715 0.35161 1.00000
  H1 H 0.99553 0.71966 0.43583 1.00000
  H2 H 0.63855 0.15351 0.76829 1.00000
  H3 H 0.63825 0.61068 0.76623 1.00000
  H4 H 0.00447 0.28034 0.56417 1.00000
  H5 H 0.36175 0.38932 0.23377 1.00000
  H6 H 0.36145 0.84649 0.23171 1.00000
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