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Ba(Sr2Cu)4

Alexandria ALEX

Alex-ID: agm097920741 · Space group: Cm (#8)

Basic Information

Formula
Ba(Sr2Cu)4
Alex-ID
agm097920741
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
519.44
ų
Cell a
4.3267
Å
Cell b
11.6682
Å
Cell c
11.0305
Å
α angle
73.89
°
β angle
78.68
°
γ angle
79.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Sr2Cu)4
Ba
1.00 · 7.7%
Sr
8.00 · 61.5%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
0.0274
eV/atom
Corrected total energy
-31.7225
eV
Raw total energy
-31.7225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
10.4139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1251_spg8

Decomposition

Ba15Sr SrCu Sr

Computed at

2025-06-21 08:18:34

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: agm097920741).

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 agm097920741
data_agm097920741
_cell_length_a     4.32673
_cell_length_b     11.66820
_cell_length_c     11.03051
_cell_angle_alpha  73.88624
_cell_angle_beta   78.68077
_cell_angle_gamma  79.26646
_cell_volume       519.43521
_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 0.45907 0.04728 0.95435 1.00000
  Sr1 Sr 0.19670 0.29556 0.23434 1.00000
  Sr2 Sr 0.55169 0.61328 0.20682 1.00000
  Sr3 Sr 0.35427 0.64297 0.57296 1.00000
  Sr4 Sr 0.16499 0.01028 0.58236 1.00000
  Sr5 Sr 0.86421 0.89790 0.29689 1.00000
  Sr6 Sr 0.52342 0.31590 0.56178 1.00000
  Sr7 Sr 0.81527 0.40575 0.88599 1.00000
  Sr8 Sr 0.66419 0.75053 0.84397 1.00000
  Cu1 Cu 0.04525 0.79682 0.03522 1.00000
  Cu2 Cu 0.17463 0.57467 0.99900 1.00000
  Cu3 Cu 0.98876 0.51526 0.43298 1.00000
  Cu4 Cu 0.69755 0.13381 0.39332 1.00000
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