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Sr2Cu4Si3Ge

Alexandria ALEX

Alex-ID: agm036339659 · Space group: P4mm (#99)

Basic Information

Formula
Sr2Cu4Si3Ge
Alex-ID
agm036339659
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
179.10
ų
Cell a
4.2263
Å
Cell b
4.2263
Å
Cell c
10.0273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cu4Si3Ge
Sr
2.00 · 20.0%
Cu
4.00 · 40.0%
Si
3.00 · 30.0%
Ge
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.3289
eV/atom
Corrected total energy
-44.1943
eV
Raw total energy
-44.1943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
4.2873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_123_spg99

Decomposition

Sr(CuSi)2 SrCu9Si4 Sr2CuGe3 Si

Computed at

2024-12-23 15:33:13

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: agm036339659).

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 agm036339659
data_agm036339659
_cell_length_a     4.22627
_cell_length_b     4.22627
_cell_length_c     10.02734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.10174
_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 0.00000 0.00000 0.99828 1.00000
  Sr2 Sr 0.50000 0.50000 0.50142 1.00000
  Cu1 Cu 0.00000 0.50000 0.25599 1.00000
  Cu2 Cu 0.50000 0.00000 0.74803 1.00000
  Cu3 Cu 0.50000 0.00000 0.25599 1.00000
  Cu4 Cu 0.00000 0.50000 0.74803 1.00000
  Si1 Si 0.00000 0.00000 0.62333 1.00000
  Si2 Si 0.00000 0.00000 0.37788 1.00000
  Si3 Si 0.50000 0.50000 0.86967 1.00000
  Ge1 Ge 0.50000 0.50000 0.12133 1.00000
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