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Cr5SiH4

Alexandria ALEX

Alex-ID: agm098448673 · Space group: P1 (#1)

Basic Information

Formula
Cr5SiH4
Alex-ID
agm098448673
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
168.04
ų
Cell a
4.8152
Å
Cell b
6.0828
Å
Cell c
6.0910
Å
α angle
106.14
°
β angle
84.35
°
γ angle
82.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5SiH4
Cr
10.00 · 50.0%
Si
2.00 · 10.0%
H
8.00 · 40.0%

Energy & Stability

Energy above hull
0.2625
eV/atom
Formation energy
0.0646
eV/atom
Corrected total energy
-131.7050
eV
Raw total energy
-131.7050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
11.8384
Total magnetisation
1.2898
μB

Additional Information

Prototype ID

AB4C5_1412_spg1

Decomposition

Cr3Si SiH20 CrH

Computed at

2025-04-29 17:21:43

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: agm098448673).

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 agm098448673
data_agm098448673
_cell_length_a     4.81524
_cell_length_b     6.08284
_cell_length_c     6.09102
_cell_angle_alpha  106.13793
_cell_angle_beta   84.34527
_cell_angle_gamma  82.18604
_cell_volume       168.03560
_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 0.51885 0.62831 0.10827 1.00000
  Cr2 Cr 0.05985 0.35384 0.93976 1.00000
  Cr3 Cr 0.57159 0.97438 0.37050 1.00000
  Cr4 Cr 0.01516 0.05788 0.61398 1.00000
  Cr5 Cr 0.60730 0.19325 0.06895 1.00000
  Cr6 Cr 0.95090 0.76524 0.89030 1.00000
  Cr7 Cr 0.46435 0.90556 0.76488 1.00000
  Cr8 Cr 0.11713 0.06378 0.19932 1.00000
  Cr9 Cr 0.27120 0.47268 0.47426 1.00000
  Cr10 Cr 0.77607 0.47301 0.46412 1.00000
  Si1 Si 0.01089 0.70943 0.25953 1.00000
  Si2 Si 0.52751 0.29059 0.73080 1.00000
  H1 H 0.24795 0.31139 0.17657 1.00000
  H2 H 0.63630 0.65202 0.80933 1.00000
  H3 H 0.17177 0.78274 0.65646 1.00000
  H4 H 0.76875 0.18164 0.31015 1.00000
  H5 H 0.47574 0.93281 0.07997 1.00000
  H6 H 0.97194 0.07490 0.93998 1.00000
  H7 H 0.50353 0.70427 0.44579 1.00000
  H8 H 0.00808 0.47227 0.69706 1.00000
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