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BaSrCu2Si

Alexandria ALEX

Alex-ID: agm001598613 · Space group: P4/mmm (#123)

Basic Information

Formula
BaSrCu2Si
Alex-ID
agm001598613
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
129.02
ų
Cell a
4.7444
Å
Cell b
5.7318
Å
Cell c
4.7444
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrCu2Si
Sr
1.00 · 20.0%
Si
1.00 · 20.0%
Ba
1.00 · 20.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4666
eV/atom
Formation energy
0.2418
eV/atom
Corrected total energy
-16.1461
eV
Raw total energy
-16.1461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
3.8075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Sr3(CuSi)2 Ba2CuSi BaCu Cu

Computed at

2016-09-17 20:25:47

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: agm001598613).

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 agm001598613
data_agm001598613
_cell_length_a     4.74442
_cell_length_b     5.73183
_cell_length_c     4.74442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.02065
_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 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
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