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Cr2(InSn)3

Alexandria ALEX

Alex-ID: agm009922345 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Cr2(InSn)3
Alex-ID
agm009922345
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
765.44
ų
Cell a
4.9202
Å
Cell b
8.4134
Å
Cell c
18.4908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2(InSn)3
Cr
8.00 · 25.0%
In
12.00 · 37.5%
Sn
12.00 · 37.5%

Energy & Stability

Energy above hull
0.2315
eV/atom
Formation energy
0.2315
eV/atom
Corrected total energy
-150.8504
eV
Raw total energy
-150.8504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
15.5279
Total magnetisation
28.2831
μB

Additional Information

Prototype ID

A2B3C3_8_spg62

Decomposition

Cr In Sn

Computed at

2024-07-09 01:33:26.829214

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: agm009922345).

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 agm009922345
data_agm009922345
_cell_length_a     4.92018
_cell_length_b     8.41344
_cell_length_c     18.49081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       765.43890
_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 0.98300 0.16511 0.39374 1.00000
  Cr2 Cr 0.48300 0.33489 0.60626 1.00000
  Cr3 Cr 0.01700 0.83489 0.89374 1.00000
  Cr4 Cr 0.51700 0.66511 0.10626 1.00000
  Cr5 Cr 0.01700 0.83489 0.60626 1.00000
  Cr6 Cr 0.51700 0.66511 0.39374 1.00000
  Cr7 Cr 0.98300 0.16511 0.10626 1.00000
  Cr8 Cr 0.48300 0.33489 0.89374 1.00000
  In1 In 0.02452 0.50297 0.37451 1.00000
  In2 In 0.52452 0.99703 0.62549 1.00000
  In3 In 0.97548 0.49703 0.87451 1.00000
  In4 In 0.47548 0.00297 0.12549 1.00000
  In5 In 0.97548 0.49703 0.62549 1.00000
  In6 In 0.47548 0.00297 0.37451 1.00000
  In7 In 0.02452 0.50297 0.12549 1.00000
  In8 In 0.52452 0.99703 0.87451 1.00000
  In9 In 0.65853 0.43837 0.25000 1.00000
  In10 In 0.15853 0.06163 0.75000 1.00000
  In11 In 0.34147 0.56163 0.75000 1.00000
  In12 In 0.84147 0.93837 0.25000 1.00000
  Sn1 Sn 0.19114 0.22599 0.25000 1.00000
  Sn2 Sn 0.69114 0.27401 0.75000 1.00000
  Sn3 Sn 0.80886 0.77401 0.75000 1.00000
  Sn4 Sn 0.30886 0.72599 0.25000 1.00000
  Sn5 Sn 0.50459 0.33297 0.45210 1.00000
  Sn6 Sn 0.00459 0.16703 0.54790 1.00000
  Sn7 Sn 0.49541 0.66703 0.95210 1.00000
  Sn8 Sn 0.99541 0.83297 0.04790 1.00000
  Sn9 Sn 0.49541 0.66703 0.54790 1.00000
  Sn10 Sn 0.99541 0.83297 0.45210 1.00000
  Sn11 Sn 0.50459 0.33297 0.04790 1.00000
  Sn12 Sn 0.00459 0.16703 0.95210 1.00000
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