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Cr5In3

Alexandria ALEX

Alex-ID: agm005495413 · Space group: Cmmm (#65)

Basic Information

Formula
Cr5In3
Alex-ID
agm005495413
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
135.95
ų
Cell a
5.6325
Å
Cell b
5.6325
Å
Cell c
4.4802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5In3
Cr
5.00 · 62.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3965
eV/atom
Formation energy
0.3965
eV/atom
Corrected total energy
-53.2542
eV
Raw total energy
-53.2542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.9438
Total magnetisation
9.6096
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

In Cr

Computed at

2023-03-18 19:08:58.321436

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: agm005495413).

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 agm005495413
data_agm005495413
_cell_length_a     5.63254
_cell_length_b     5.63254
_cell_length_c     4.48022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.96090
_cell_volume       135.95478
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.23840 0.23840 0.50000 1.00000
  Cr5 Cr 0.76160 0.76160 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.75372 0.24628 0.50000 1.00000
  In3 In 0.24628 0.75372 0.50000 1.00000
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