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Sr2La(ZnCu)2

Alexandria ALEX

Alex-ID: agm024280643 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2La(ZnCu)2
Alex-ID
agm024280643
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.23
ų
Cell a
11.7963
Å
Cell b
11.7963
Å
Cell c
11.7963
Å
α angle
21.79
°
β angle
21.79
°
γ angle
21.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2La(ZnCu)2
Sr
2.00 · 28.6%
La
1.00 · 14.3%
Zn
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2257
eV/atom
Corrected total energy
-20.6349
eV
Raw total energy
-20.6349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9174
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Sr2La(ZnCu)2

Computed at

2025-04-18 01:08:38

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: agm024280643).

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 agm024280643
data_agm024280643
_cell_length_a     11.79633
_cell_length_b     11.79633
_cell_length_c     11.79633
_cell_angle_alpha  21.78908
_cell_angle_beta   21.78908
_cell_angle_gamma  21.78908
_cell_volume       198.22888
_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 0.88694 0.88694 0.88694 1.00000
  Sr2 Sr 0.11306 0.11306 0.11306 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.38822 0.38822 0.38822 1.00000
  Zn2 Zn 0.61178 0.61178 0.61178 1.00000
  Cu1 Cu 0.27883 0.27883 0.27883 1.00000
  Cu2 Cu 0.72117 0.72117 0.72117 1.00000
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