Navigation

HEAS Data Platform · Materials Science Database

Sc(ZnH3)2

Alexandria ALEX

Alex-ID: agm007288533 · Space group: P-1 (#2)

Basic Information

Formula
Sc(ZnH3)2
Alex-ID
agm007288533
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
88.70
ų
Cell a
4.9840
Å
Cell b
5.2776
Å
Cell c
3.7614
Å
α angle
90.62
°
β angle
70.89
°
γ angle
72.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(ZnH3)2
Sc
1.00 · 11.1%
Zn
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2136
eV/atom
Formation energy
-0.0846
eV/atom
Corrected total energy
-29.0877
eV
Raw total energy
-29.0877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1687_spg12

Decomposition

ZnH2 ScH3 Zn

Computed at

2024-02-09 07:11:58

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: agm007288533).

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 agm007288533
data_agm007288533
_cell_length_a     4.98401
_cell_length_b     5.27761
_cell_length_c     3.76143
_cell_angle_alpha  90.61750
_cell_angle_beta   70.89272
_cell_angle_gamma  72.85941
_cell_volume       88.70385
_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
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.53329 0.21203 0.16710 1.00000
  Zn2 Zn 0.46671 0.78797 0.83290 1.00000
  H1 H 0.15285 0.79339 0.79161 1.00000
  H2 H 0.83092 0.65124 0.57918 1.00000
  H3 H 0.84715 0.20661 0.20839 1.00000
  H4 H 0.16908 0.34876 0.42082 1.00000
  H5 H 0.40878 0.15342 0.79593 1.00000
  H6 H 0.59122 0.84658 0.20407 1.00000
Get direct link