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Sr3(In2Cu)2

Alexandria ALEX

Alex-ID: agm005656456 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(In2Cu)2
Alex-ID
agm005656456
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.40
ų
Cell a
4.8111
Å
Cell b
6.3343
Å
Cell c
9.5106
Å
α angle
70.75
°
β angle
75.35
°
γ angle
67.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(In2Cu)2
Sr
3.00 · 33.3%
In
4.00 · 44.4%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.2775
eV/atom
Corrected total energy
-26.9649
eV
Raw total energy
-26.9649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
4.9089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Sr3In5 SrIn Cu

Computed at

2023-06-26 23:12:43.976285

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: agm005656456).

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 agm005656456
data_agm005656456
_cell_length_a     4.81110
_cell_length_b     6.33426
_cell_length_c     9.51058
_cell_angle_alpha  70.74546
_cell_angle_beta   75.34880
_cell_angle_gamma  67.68070
_cell_volume       250.40045
_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 0.31920 0.72244 0.63916 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.68080 0.27756 0.36084 1.00000
  In1 In 0.26222 0.38832 0.08724 1.00000
  In2 In 0.73778 0.61168 0.91276 1.00000
  In3 In 0.02319 0.30776 0.64586 1.00000
  In4 In 0.97681 0.69224 0.35414 1.00000
  Cu1 Cu 0.40589 0.92200 0.26621 1.00000
  Cu2 Cu 0.59411 0.07800 0.73379 1.00000
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