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Cr2SiH3

Alexandria ALEX

Alex-ID: agm006971346 · Space group: P6/mmm (#191)

Basic Information

Formula
Cr2SiH3
Alex-ID
agm006971346
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
101.68
ų
Cell a
4.2131
Å
Cell b
4.2131
Å
Cell c
6.6142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2SiH3
Cr
4.00 · 33.3%
Si
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4306
eV/atom
Formation energy
0.2011
eV/atom
Corrected total energy
-66.3649
eV
Raw total energy
-66.3649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0634
eV
DOS at Fermi level
7.2430
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C3_5816_spg191

Decomposition

Cr3Si SiH20 CrSi2

Computed at

2024-01-27 13:09:28.665851

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: agm006971346).

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 agm006971346
data_agm006971346
_cell_length_a     4.21313
_cell_length_b     4.21313
_cell_length_c     6.61417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       101.67530
_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
  Cr1 Cr 0.66667 0.33333 0.16880 1.00000
  Cr2 Cr 0.33333 0.66667 0.16880 1.00000
  Cr3 Cr 0.33333 0.66667 0.83120 1.00000
  Cr4 Cr 0.66667 0.33333 0.83120 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.35167 1.00000
  H2 H 0.50000 0.50000 0.64833 1.00000
  H3 H 0.50000 0.00000 0.35167 1.00000
  H4 H 0.00000 0.50000 0.35167 1.00000
  H5 H 0.50000 0.00000 0.64833 1.00000
  H6 H 0.00000 0.50000 0.64833 1.00000
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