Navigation

HEAS Data Platform · Materials Science Database

SrCr2SiH8

Alexandria ALEX

Alex-ID: agm007452347 · Space group: P1 (#1)

Basic Information

Formula
SrCr2SiH8
Alex-ID
agm007452347
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.76
ų
Cell a
4.4591
Å
Cell b
4.3262
Å
Cell c
6.3449
Å
α angle
73.46
°
β angle
70.34
°
γ angle
70.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCr2SiH8
Sr
1.00 · 8.3%
Cr
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-0.1731
eV/atom
Corrected total energy
-54.3542
eV
Raw total energy
-54.3542
eV

Electronic Structure

Indirect band gap
0.1962
eV
Direct band gap
0.2120
eV
DOS at Fermi level
0.3706
Total magnetisation
1.9842
μB

Additional Information

Prototype ID

ABC2D8_1125_spg12

Decomposition

Cr3Si SiH20 SrH2 CrSi2

Computed at

2024-02-08 19:01:43

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: agm007452347).

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 agm007452347
data_agm007452347
_cell_length_a     4.45912
_cell_length_b     4.32615
_cell_length_c     6.34486
_cell_angle_alpha  73.45675
_cell_angle_beta   70.34034
_cell_angle_gamma  70.83281
_cell_volume       106.76290
_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 0.43629 0.52360 0.49283 1.00000
  Cr1 Cr 0.68106 0.82090 0.89303 1.00000
  Cr2 Cr 0.22403 0.35029 0.08209 1.00000
  Si1 Si 0.07089 0.93118 0.00751 1.00000
  H1 H 0.37325 0.11219 0.29619 1.00000
  H2 H 0.57173 0.25066 0.87531 1.00000
  H3 H 0.66646 0.86203 0.62495 1.00000
  H4 H 0.52509 0.48902 0.09757 1.00000
  H5 H 0.00155 0.45514 0.87803 1.00000
  H6 H 0.02375 0.55906 0.29300 1.00000
  H7 H 0.97636 0.00971 0.72391 1.00000
  H8 H 0.94953 0.13621 0.23556 1.00000
Get direct link