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Cr5Si3B

Alexandria ALEX

Alex-ID: agm005266249 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Cr5Si3B
Alex-ID
agm005266249
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
199.70
ų
Cell a
7.0026
Å
Cell b
7.0026
Å
Cell c
4.7025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Si3B
Cr
10.00 · 55.6%
Si
6.00 · 33.3%
B
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.3457
eV/atom
Corrected total energy
-148.3488
eV
Raw total energy
-148.3488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3365
Total magnetisation
6.1396
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

CrSi2 Cr3Si CrB

Computed at

2023-05-07 12:19:12.500433

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: agm005266249).

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 agm005266249
data_agm005266249
_cell_length_a     7.00255
_cell_length_b     7.00255
_cell_length_c     4.70250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       199.69744
_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 0.50000 1.00000
  Cr2 Cr 0.33333 0.66667 0.50000 1.00000
  Cr3 Cr 0.33333 0.66667 0.00000 1.00000
  Cr4 Cr 0.66667 0.33333 0.00000 1.00000
  Cr5 Cr 0.75403 0.75403 0.25000 1.00000
  Cr6 Cr 0.24597 0.00000 0.25000 1.00000
  Cr7 Cr 0.00000 0.24597 0.25000 1.00000
  Cr8 Cr 0.24597 0.24597 0.75000 1.00000
  Cr9 Cr 0.75403 0.00000 0.75000 1.00000
  Cr10 Cr 0.00000 0.75403 0.75000 1.00000
  Si1 Si 0.40088 0.40088 0.25000 1.00000
  Si2 Si 0.59912 0.00000 0.25000 1.00000
  Si3 Si 0.00000 0.59912 0.25000 1.00000
  Si4 Si 0.59912 0.59912 0.75000 1.00000
  Si5 Si 0.40088 0.00000 0.75000 1.00000
  Si6 Si 0.00000 0.40088 0.75000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
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