Navigation

HEAS Data Platform · Materials Science Database

Na5ZnH6

Alexandria ALEX

Alex-ID: agm006747481 · Space group: Cm (#8)

Basic Information

Formula
Na5ZnH6
Alex-ID
agm006747481
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
165.48
ų
Cell a
5.8075
Å
Cell b
5.8075
Å
Cell c
5.9186
Å
α angle
81.56
°
β angle
98.44
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5ZnH6
Na
5.00 · 41.7%
Zn
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
-0.1020
eV/atom
Corrected total energy
-28.5357
eV
Raw total energy
-28.5357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

NaZn11 Na2ZnH4 NaH

Computed at

2025-05-27 03:37:49

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: agm006747481).

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 agm006747481
data_agm006747481
_cell_length_a     5.80749
_cell_length_b     5.80749
_cell_length_c     5.91862
_cell_angle_alpha  81.56150
_cell_angle_beta   98.43850
_cell_angle_gamma  60.11528
_cell_volume       165.47852
_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 0.16379 0.15094 0.53046 1.00000
  Na2 Na 0.84906 0.83621 0.53046 1.00000
  Na3 Na 0.51761 0.48239 0.52405 1.00000
  Na4 Na 0.33034 0.33329 0.98800 1.00000
  Na5 Na 0.66671 0.66966 0.98800 1.00000
  Zn1 Zn 0.03485 0.96515 0.07389 1.00000
  H1 H 0.34953 0.92542 0.21240 1.00000
  H2 H 0.26126 0.73874 0.75843 1.00000
  H3 H 0.55164 0.09704 0.72580 1.00000
  H4 H 0.07458 0.65047 0.21240 1.00000
  H5 H 0.79648 0.20353 0.22300 1.00000
  H6 H 0.90296 0.44836 0.72580 1.00000
Get direct link