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Cr2In3Fe2

Alexandria ALEX

Alex-ID: agm008679088 · Space group: C2/m (#12)

Basic Information

Formula
Cr2In3Fe2
Alex-ID
agm008679088
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.98
ų
Cell a
5.0965
Å
Cell b
5.0965
Å
Cell c
8.9459
Å
α angle
61.54
°
β angle
61.54
°
γ angle
34.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2In3Fe2
Cr
2.00 · 28.6%
In
3.00 · 42.9%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3553
eV/atom
Formation energy
0.3544
eV/atom
Corrected total energy
-42.0000
eV
Raw total energy
-42.0000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.5391
Total magnetisation
3.4758
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Cr In CrFe11

Computed at

2024-06-24 11:23:09.752929

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: agm008679088).

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 agm008679088
data_agm008679088
_cell_length_a     5.09652
_cell_length_b     5.09652
_cell_length_c     8.94593
_cell_angle_alpha  61.54339
_cell_angle_beta   61.54339
_cell_angle_gamma  34.82794
_cell_volume       114.97557
_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 0.82595 0.82595 0.38985 1.00000
  Cr2 Cr 0.17405 0.17405 0.61015 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.57450 0.57450 0.11158 1.00000
  In3 In 0.42550 0.42550 0.88842 1.00000
  Fe1 Fe 0.76217 0.76217 0.75033 1.00000
  Fe2 Fe 0.23783 0.23783 0.24967 1.00000
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