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ScZn2H7

Alexandria ALEX

Alex-ID: agm006201882 · Space group: P1 (#1)

Basic Information

Formula
ScZn2H7
Alex-ID
agm006201882
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.81
ų
Cell a
6.2350
Å
Cell b
6.2285
Å
Cell c
5.1409
Å
α angle
124.16
°
β angle
41.68
°
γ angle
129.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZn2H7
Sc
1.00 · 10.0%
H
7.00 · 70.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-0.1208
eV/atom
Corrected total energy
-32.7743
eV
Raw total energy
-32.7743
eV

Electronic Structure

Indirect band gap
2.1934
eV
Direct band gap
2.4675
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_868_spg8

Decomposition

ZnH2 ScH3

Computed at

2023-12-05 21:14:28

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: agm006201882).

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 agm006201882
data_agm006201882
_cell_length_a     6.23500
_cell_length_b     6.22849
_cell_length_c     5.14086
_cell_angle_alpha  124.16096
_cell_angle_beta   41.68037
_cell_angle_gamma  129.64589
_cell_volume       100.80566
_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 0.08438 0.39370 0.75279 1.00000
  H1 H 0.95238 0.67626 0.24849 1.00000
  H2 H 0.92732 0.03756 0.86593 1.00000
  H3 H 0.35348 0.51019 0.91555 1.00000
  H4 H 0.02611 0.16625 0.32843 1.00000
  H5 H 0.44280 0.79545 0.61111 1.00000
  H6 H 0.52392 0.24215 0.21223 1.00000
  H7 H 0.87085 0.54157 0.77205 1.00000
  Zn1 Zn 0.28249 0.99704 0.03681 1.00000
  Zn2 Zn 0.76866 0.69723 0.72478 1.00000
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