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Cr2InSi2

Alexandria ALEX

Alex-ID: agm003017465 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cr2InSi2
Alex-ID
agm003017465
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
140.91
ų
Cell a
7.2172
Å
Cell b
7.2172
Å
Cell c
2.7052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2InSi2
Cr
4.00 · 40.0%
Si
4.00 · 40.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4425
eV/atom
Formation energy
0.1439
eV/atom
Corrected total energy
-64.2855
eV
Raw total energy
-64.2855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.3878
Total magnetisation
3.0424
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Cr3Si In CrSi2

Computed at

2017-11-04 12:10:09

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: agm003017465).

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 agm003017465
data_agm003017465
_cell_length_a     7.21718
_cell_length_b     7.21718
_cell_length_c     2.70519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.90721
_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 0.15680 0.65680 0.50000 1.00000
  Cr2 Cr 0.65680 0.84320 0.50000 1.00000
  Cr3 Cr 0.84320 0.34320 0.50000 1.00000
  Cr4 Cr 0.34320 0.15680 0.50000 1.00000
  Si1 Si 0.36707 0.86707 0.00000 1.00000
  Si2 Si 0.86707 0.63293 0.00000 1.00000
  Si3 Si 0.63293 0.13293 0.00000 1.00000
  Si4 Si 0.13293 0.36707 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
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