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Ba(SrCu3)2

Alexandria ALEX

Alex-ID: agm005609528 · Space group: Immm (#71)

Basic Information

Formula
Ba(SrCu3)2
Alex-ID
agm005609528
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
224.77
ų
Cell a
4.0485
Å
Cell b
7.9043
Å
Cell c
7.9043
Å
α angle
69.15
°
β angle
75.23
°
γ angle
75.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(SrCu3)2
Ba
1.00 · 11.1%
Sr
2.00 · 22.2%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
0.1409
eV/atom
Corrected total energy
-28.9937
eV
Raw total energy
-28.9937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.7149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_727_spg71

Decomposition

SrCu Cu BaCu

Computed at

2023-07-06 23:50:32.227395

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: agm005609528).

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 agm005609528
data_agm005609528
_cell_length_a     4.04853
_cell_length_b     7.90433
_cell_length_c     7.90433
_cell_angle_alpha  69.15282
_cell_angle_beta   75.23079
_cell_angle_gamma  75.23079
_cell_volume       224.77047
_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
  Ba1 Ba 0.00001 0.99999 0.99999 1.00000
  Sr1 Sr 0.85266 0.64677 0.64677 1.00000
  Sr2 Sr 0.14734 0.35324 0.35324 1.00000
  Cu1 Cu 0.69028 0.05377 0.56614 1.00000
  Cu2 Cu 0.30972 0.94623 0.43387 1.00000
  Cu3 Cu 0.30972 0.43387 0.94623 1.00000
  Cu4 Cu 0.50000 0.69223 0.30777 1.00000
  Cu5 Cu 0.50000 0.30777 0.69223 1.00000
  Cu6 Cu 0.69028 0.56614 0.05377 1.00000
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