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Sr3Ca7Cu2

Alexandria ALEX

Alex-ID: agm101442525 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ca7Cu2
Alex-ID
agm101442525
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
491.13
ų
Cell a
7.4717
Å
Cell b
7.4717
Å
Cell c
10.9928
Å
α angle
70.28
°
β angle
109.72
°
γ angle
119.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ca7Cu2
Sr
3.00 · 25.0%
Ca
7.00 · 58.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
0.0037
eV/atom
Corrected total energy
-27.3583
eV
Raw total energy
-27.3582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
10.6497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ca2Cu Sr Ca

Computed at

2025-05-15 17:23:17

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: agm101442525).

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 agm101442525
data_agm101442525
_cell_length_a     7.47172
_cell_length_b     7.47172
_cell_length_c     10.99279
_cell_angle_alpha  70.28068
_cell_angle_beta   109.71932
_cell_angle_gamma  119.62794
_cell_volume       491.13258
_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 0.00000 1.00000
  Sr2 Sr 0.85612 0.14388 0.56893 1.00000
  Sr3 Sr 0.14388 0.85612 0.43107 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.43453 0.06263 0.80522 1.00000
  Ca3 Ca 0.93737 0.56547 0.80522 1.00000
  Ca4 Ca 0.43546 0.56454 0.80791 1.00000
  Ca5 Ca 0.56547 0.93737 0.19478 1.00000
  Ca6 Ca 0.56454 0.43546 0.19209 1.00000
  Ca7 Ca 0.06263 0.43453 0.19478 1.00000
  Cu1 Cu 0.66941 0.33059 0.99957 1.00000
  Cu2 Cu 0.33059 0.66941 0.00043 1.00000
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