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Sr8ScH4

Alexandria ALEX

Alex-ID: agm097802879 · Space group: Cm (#8)

Basic Information

Formula
Sr8ScH4
Alex-ID
agm097802879
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
416.66
ų
Cell a
4.0123
Å
Cell b
11.6174
Å
Cell c
10.7150
Å
α angle
121.51
°
β angle
79.24
°
γ angle
99.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8ScH4
Sr
8.00 · 61.5%
Sc
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
-0.1567
eV/atom
Corrected total energy
-34.8430
eV
Raw total energy
-34.8430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1614_spg8

Decomposition

ScH2 Sr SrH2

Computed at

2025-06-16 00:32:34

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: agm097802879).

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 agm097802879
data_agm097802879
_cell_length_a     4.01231
_cell_length_b     11.61735
_cell_length_c     10.71499
_cell_angle_alpha  121.50831
_cell_angle_beta   79.24349
_cell_angle_gamma  99.93003
_cell_volume       416.65663
_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
  Sr1 Sr 0.27163 0.64732 0.10283 1.00000
  Sr2 Sr 0.06757 0.28008 0.14442 1.00000
  Sr3 Sr 0.41989 0.31815 0.48069 1.00000
  Sr4 Sr 0.11813 0.98421 0.74883 1.00000
  Sr5 Sr 0.79497 0.99082 0.40295 1.00000
  Sr6 Sr 0.59383 0.62990 0.44108 1.00000
  Sr7 Sr 0.93124 0.67270 0.80910 1.00000
  Sr8 Sr 0.75199 0.31797 0.81155 1.00000
  Sc1 Sc 0.45852 0.98496 0.06791 1.00000
  H1 H 0.99804 0.00142 0.00474 1.00000
  H2 H 0.80318 0.56540 0.95733 1.00000
  H3 H 0.01291 0.46287 0.43540 1.00000
  H4 H 0.27810 0.14420 0.59319 1.00000
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