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Sr2Cr2In3

Alexandria ALEX

Alex-ID: agm002145146 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Cr2In3
Alex-ID
agm002145146
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.47
ų
Cell a
4.9686
Å
Cell b
6.3530
Å
Cell c
7.1329
Å
α angle
70.95
°
β angle
69.62
°
γ angle
66.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cr2In3
Sr
2.00 · 28.6%
Cr
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.5600
eV/atom
Formation energy
0.2520
eV/atom
Corrected total energy
-29.1708
eV
Raw total energy
-29.1708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
5.4717
Total magnetisation
1.3467
μB

Additional Information

Prototype ID

A2B2C3_95_spg12

Decomposition

Sr3In5 Cr SrIn

Computed at

2018-05-28 15:00:44

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: agm002145146).

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 agm002145146
data_agm002145146
_cell_length_a     4.96857
_cell_length_b     6.35300
_cell_length_c     7.13294
_cell_angle_alpha  70.95059
_cell_angle_beta   69.61766
_cell_angle_gamma  66.98072
_cell_volume       189.47204
_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
  Sr1 Sr 0.15063 0.46772 0.23103 1.00000
  Sr2 Sr 0.84937 0.53228 0.76897 1.00000
  Cr1 Cr 0.08321 0.97172 0.86185 1.00000
  Cr2 Cr 0.91679 0.02828 0.13815 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.35356 0.83682 0.45606 1.00000
  In3 In 0.64644 0.16318 0.54394 1.00000
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