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Na3Zn2H7

Alexandria ALEX

Alex-ID: agm006366166 · Space group: I4/mmm (#139)

Basic Information

Formula
Na3Zn2H7
Alex-ID
agm006366166
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.29
ų
Cell a
3.6490
Å
Cell b
3.6467
Å
Cell c
9.9078
Å
α angle
100.61
°
β angle
100.62
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Zn2H7
Na
3.00 · 25.0%
Zn
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.1208
eV/atom
Corrected total energy
-30.6415
eV
Raw total energy
-30.6415
eV

Electronic Structure

Indirect band gap
0.0848
eV
Direct band gap
2.8722
eV
DOS at Fermi level
0.3833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

ZnH2 Na2ZnH4

Computed at

2023-12-30 14:11:05

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: agm006366166).

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 agm006366166
data_agm006366166
_cell_length_a     3.64903
_cell_length_b     3.64666
_cell_length_c     9.90779
_cell_angle_alpha  100.61135
_cell_angle_beta   100.61944
_cell_angle_gamma  90.00558
_cell_volume       127.28737
_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 0.31551 0.31495 0.63094 1.00000
  Na2 Na 0.68449 0.68505 0.36906 1.00000
  Na3 Na 0.50000 0.49999 1.00000 1.00000
  Zn1 Zn 0.09778 0.09822 0.19541 1.00000
  Zn2 Zn 0.90222 0.90178 0.80459 1.00000
  H1 H 1.00000 1.00000 1.00000 1.00000
  H2 H 0.40426 0.90360 0.80868 1.00000
  H3 H 0.90426 0.40372 0.80871 1.00000
  H4 H 0.59574 0.09640 0.19132 1.00000
  H5 H 0.09574 0.59628 0.19129 1.00000
  H6 H 0.19459 0.19502 0.38850 1.00000
  H7 H 0.80541 0.80498 0.61150 1.00000
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