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Sr3Cu7Si4

Alexandria ALEX

Alex-ID: agm010106290 · Space group: Imm2 (#44)

Basic Information

Formula
Sr3Cu7Si4
Alex-ID
agm010106290
Elements
3
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
256.24
ų
Cell a
8.2389
Å
Cell b
8.2389
Å
Cell c
8.2389
Å
α angle
151.25
°
β angle
103.46
°
γ angle
83.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cu7Si4
Sr
3.00 · 21.4%
Cu
7.00 · 50.0%
Si
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.1595
eV/atom
Corrected total energy
-58.1134
eV
Raw total energy
-58.1134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_95_spg44

Decomposition

SrCu2Si Sr2CuSi3 Cu

Computed at

2024-03-08 01:48:22.334362

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: agm010106290).

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 agm010106290
data_agm010106290
_cell_length_a     8.23887
_cell_length_b     8.23887
_cell_length_c     8.23887
_cell_angle_alpha  151.24531
_cell_angle_beta   103.45715
_cell_angle_gamma  83.71896
_cell_volume       256.23821
_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 0.00005 0.00000 0.00005 1.00000
  Sr2 Sr 0.29498 0.29497 0.00001 1.00000
  Sr3 Sr 0.70504 0.70503 0.00001 1.00000
  Cu1 Cu 0.01139 0.31713 0.69427 1.00000
  Cu2 Cu 0.37714 0.68287 0.69427 1.00000
  Cu3 Cu 0.68624 0.50000 0.18624 1.00000
  Cu4 Cu 0.82739 0.11068 0.71670 1.00000
  Cu5 Cu 0.60602 0.88932 0.71670 1.00000
  Cu6 Cu 0.29575 0.50000 0.79575 1.00000
  Cu7 Cu 0.48890 0.00000 0.48890 1.00000
  Si1 Si 0.40405 0.11860 0.28545 1.00000
  Si2 Si 0.16685 0.88140 0.28545 1.00000
  Si3 Si 0.63824 0.32605 0.31219 1.00000
  Si4 Si 0.98614 0.67395 0.31219 1.00000
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