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Na2Zn2H5

Alexandria ALEX

Alex-ID: agm007182822 · Space group: P-1 (#2)

Basic Information

Formula
Na2Zn2H5
Alex-ID
agm007182822
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.15
ų
Cell a
4.6325
Å
Cell b
4.5947
Å
Cell c
6.4497
Å
α angle
116.00
°
β angle
91.14
°
γ angle
92.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zn2H5
Na
2.00 · 22.2%
Zn
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-0.0251
eV/atom
Corrected total energy
-21.6192
eV
Raw total energy
-21.6192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_519_spg2

Decomposition

ZnH2 Na2ZnH4 Zn

Computed at

2024-04-22 07:51:32.741509

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: agm007182822).

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 agm007182822
data_agm007182822
_cell_length_a     4.63249
_cell_length_b     4.59471
_cell_length_c     6.44970
_cell_angle_alpha  115.99584
_cell_angle_beta   91.14240
_cell_angle_gamma  92.58523
_cell_volume       123.14585
_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 0.76811 0.36456 0.70013 1.00000
  Na2 Na 0.23189 0.63544 0.29987 1.00000
  Zn1 Zn 0.71089 0.09579 0.16373 1.00000
  Zn2 Zn 0.28911 0.90421 0.83627 1.00000
  H1 H 0.74403 0.45801 0.36811 1.00000
  H2 H 0.25597 0.54199 0.63189 1.00000
  H3 H 0.48400 0.77311 0.05232 1.00000
  H4 H 0.51600 0.22689 0.94768 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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