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LiSc(ZnH4)2

Alexandria ALEX

Alex-ID: agm007744569 · Space group: P1 (#1)

Basic Information

Formula
LiSc(ZnH4)2
Alex-ID
agm007744569
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.23
ų
Cell a
4.9280
Å
Cell b
4.9608
Å
Cell c
5.9000
Å
α angle
87.53
°
β angle
69.90
°
γ angle
62.70
°

Composition

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

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.2200
eV/atom
Corrected total energy
-39.3600
eV
Raw total energy
-39.3600
eV

Electronic Structure

Indirect band gap
2.1132
eV
Direct band gap
2.5996
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1152_spg1

Decomposition

ScH3 LiH ZnH2

Computed at

2024-02-09 06:24:27

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: agm007744569).

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 agm007744569
data_agm007744569
_cell_length_a     4.92804
_cell_length_b     4.96081
_cell_length_c     5.89997
_cell_angle_alpha  87.53195
_cell_angle_beta   69.90223
_cell_angle_gamma  62.70050
_cell_volume       119.22830
_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
  Li1 Li 0.20329 0.63680 0.05880 1.00000
  Sc1 Sc 0.57061 0.52940 0.49148 1.00000
  Zn1 Zn 0.25069 0.15925 0.30190 1.00000
  Zn2 Zn 0.74857 0.90279 0.69658 1.00000
  H1 H 0.96198 0.27529 0.57670 1.00000
  H2 H 0.42950 0.78757 0.23452 1.00000
  H3 H 0.79471 0.79746 0.40976 1.00000
  H4 H 0.47977 0.32754 0.24379 1.00000
  H5 H 0.52063 0.71862 0.80321 1.00000
  H6 H 0.97031 0.34340 0.16807 1.00000
  H7 H 0.08619 0.74543 0.75360 1.00000
  H8 H 0.48376 0.27647 0.76159 1.00000
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