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SrCu

Alexandria ALEX

Alex-ID: agm005451586 · Space group: Cm (#8)

Basic Information

Formula
SrCu
Alex-ID
agm005451586
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
179.64
ų
Cell a
6.0623
Å
Cell b
6.0623
Å
Cell c
7.8681
Å
α angle
69.18
°
β angle
69.18
°
γ angle
42.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCu
Sr
3.00 · 50.0%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
0.0316
eV/atom
Corrected total energy
-17.3590
eV
Raw total energy
-17.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_30_spg8

Decomposition

SrCu

Computed at

2023-03-20 17:55:57.612867

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: agm005451586).

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 agm005451586
data_agm005451586
_cell_length_a     6.06234
_cell_length_b     6.06234
_cell_length_c     7.86808
_cell_angle_alpha  69.18351
_cell_angle_beta   69.18351
_cell_angle_gamma  42.21392
_cell_volume       179.64304
_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 0.62334 0.62334 0.69394 1.00000
  Sr2 Sr 0.98959 0.98959 0.38482 1.00000
  Sr3 Sr 0.81287 0.81287 0.03925 1.00000
  Cu1 Cu 0.13297 0.13297 0.96480 1.00000
  Cu2 Cu 0.27907 0.27907 0.39736 1.00000
  Cu3 Cu 0.32883 0.32883 0.68650 1.00000
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