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ScRe2SiH8

Alexandria ALEX

Alex-ID: agm007452225 · Space group: P-1 (#2)

Basic Information

Formula
ScRe2SiH8
Alex-ID
agm007452225
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
92.29
ų
Cell a
4.2838
Å
Cell b
4.3278
Å
Cell c
6.2109
Å
α angle
68.26
°
β angle
69.71
°
γ angle
61.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScRe2SiH8
Sc
1.00 · 8.3%
Re
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
-0.1223
eV/atom
Corrected total energy
-64.0357
eV
Raw total energy
-64.0357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

SiH20 ScH3 Re8H Re2Si

Computed at

2025-05-28 05:49:23

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: agm007452225).

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 agm007452225
data_agm007452225
_cell_length_a     4.28382
_cell_length_b     4.32777
_cell_length_c     6.21089
_cell_angle_alpha  68.25782
_cell_angle_beta   69.70674
_cell_angle_gamma  61.97123
_cell_volume       92.29083
_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 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.28736 0.27438 0.13311 1.00000
  Re2 Re 0.71264 0.72562 0.86689 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95726 0.54695 0.62645 1.00000
  H2 H 0.52493 0.50203 0.15975 1.00000
  H3 H 0.04274 0.45305 0.37355 1.00000
  H4 H 0.47507 0.49797 0.84025 1.00000
  H5 H 0.51498 0.01016 0.35683 1.00000
  H6 H 0.48502 0.98984 0.64317 1.00000
  H7 H 0.04052 0.00990 0.29837 1.00000
  H8 H 0.95948 0.99010 0.70163 1.00000
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