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Sr6CaCu8

Alexandria ALEX

Alex-ID: agm072665262 · Space group: P-1 (#2)

Basic Information

Formula
Sr6CaCu8
Alex-ID
agm072665262
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
402.12
ų
Cell a
6.2728
Å
Cell b
8.3115
Å
Cell c
8.4377
Å
α angle
105.62
°
β angle
96.31
°
γ angle
104.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6CaCu8
Sr
6.00 · 40.0%
Ca
1.00 · 6.7%
Cu
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
0.0104
eV/atom
Corrected total energy
-45.2622
eV
Raw total energy
-45.2622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
8.8936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_620_spg2

Decomposition

CaCu5 CaCu SrCu

Computed at

2024-10-05 13:15:14.614194

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: agm072665262).

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 agm072665262
data_agm072665262
_cell_length_a     6.27279
_cell_length_b     8.31148
_cell_length_c     8.43773
_cell_angle_alpha  105.62180
_cell_angle_beta   96.30826
_cell_angle_gamma  104.74475
_cell_volume       402.12133
_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 0.30081 0.49020 0.65776 1.00000
  Sr2 Sr 0.76808 0.05043 0.36693 1.00000
  Sr3 Sr 0.77602 0.29459 0.86136 1.00000
  Sr4 Sr 0.69919 0.50980 0.34224 1.00000
  Sr5 Sr 0.23192 0.94957 0.63307 1.00000
  Sr6 Sr 0.22398 0.70541 0.13864 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.52621 0.86958 0.91023 1.00000
  Cu2 Cu 0.47379 0.13042 0.08977 1.00000
  Cu3 Cu 0.66173 0.64614 0.00884 1.00000
  Cu4 Cu 0.13996 0.35131 0.23967 1.00000
  Cu5 Cu 0.69742 0.85264 0.65274 1.00000
  Cu6 Cu 0.33827 0.35386 0.99116 1.00000
  Cu7 Cu 0.86004 0.64869 0.76033 1.00000
  Cu8 Cu 0.30258 0.14736 0.34726 1.00000
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