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SrCa(ZnCu2)2

Alexandria ALEX

Alex-ID: agm030483455 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SrCa(ZnCu2)2
Alex-ID
agm030483455
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.54
ų
Cell a
10.6314
Å
Cell b
10.6314
Å
Cell c
10.6314
Å
α angle
23.11
°
β angle
23.11
°
γ angle
23.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa(ZnCu2)2
Sr
1.00 · 12.5%
Ca
1.00 · 12.5%
Zn
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.1357
eV/atom
Corrected total energy
-23.9732
eV
Raw total energy
-23.9732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

CaZn2Cu3 SrCu

Computed at

2024-11-09 13:50:53.613320

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: agm030483455).

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 agm030483455
data_agm030483455
_cell_length_a     10.63143
_cell_length_b     10.63143
_cell_length_c     10.63143
_cell_angle_alpha  23.11344
_cell_angle_beta   23.11344
_cell_angle_gamma  23.11344
_cell_volume       162.53586
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.75375 0.75375 0.75375 1.00000
  Zn2 Zn 0.24625 0.24625 0.24625 1.00000
  Cu1 Cu 0.40654 0.40654 0.40654 1.00000
  Cu2 Cu 0.90081 0.90081 0.90081 1.00000
  Cu3 Cu 0.09919 0.09919 0.09919 1.00000
  Cu4 Cu 0.59346 0.59346 0.59346 1.00000
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