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NaSc(ZnH4)2

Alexandria ALEX

Alex-ID: agm007443210 · Space group: C2 (#5)

Basic Information

Formula
NaSc(ZnH4)2
Alex-ID
agm007443210
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
146.22
ų
Cell a
5.1136
Å
Cell b
5.1136
Å
Cell c
6.5332
Å
α angle
87.90
°
β angle
87.90
°
γ angle
58.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSc(ZnH4)2
Na
1.00 · 8.3%
Sc
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.2156
eV/atom
Corrected total energy
-38.7116
eV
Raw total energy
-38.7116
eV

Electronic Structure

Indirect band gap
2.5407
eV
Direct band gap
2.9083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_325_spg164

Decomposition

ScH3 Na2ZnH4 ZnH2

Computed at

2024-02-07 20:42:34

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: agm007443210).

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 agm007443210
data_agm007443210
_cell_length_a     5.11357
_cell_length_b     5.11357
_cell_length_c     6.53322
_cell_angle_alpha  87.89813
_cell_angle_beta   87.89813
_cell_angle_gamma  58.94300
_cell_volume       146.21595
_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 0.04780 0.95220 0.50000 1.00000
  Sc1 Sc 0.90906 0.09094 0.00000 1.00000
  Zn1 Zn 0.31354 0.35121 0.16465 1.00000
  Zn2 Zn 0.64879 0.68646 0.83535 1.00000
  H1 H 0.73488 0.52725 0.06700 1.00000
  H2 H 0.15971 0.13946 0.21988 1.00000
  H3 H 0.09591 0.71626 0.20500 1.00000
  H4 H 0.47275 0.26512 0.93300 1.00000
  H5 H 0.81109 0.33935 0.72682 1.00000
  H6 H 0.86054 0.84029 0.78012 1.00000
  H7 H 0.28374 0.90409 0.79500 1.00000
  H8 H 0.66065 0.18891 0.27318 1.00000
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