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SrCu

Alexandria ALEX

Alex-ID: agm004445459 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
SrCu
Alex-ID
agm004445459
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
948.19
ų
Cell a
7.7414
Å
Cell b
9.9473
Å
Cell c
12.3131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCu
Sr
16.00 · 50.0%
Cu
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
0.0838
eV/atom
Corrected total energy
-90.9108
eV
Raw total energy
-90.9108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5659
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2228_spg70

Decomposition

SrCu

Computed at

2022-05-30 03:39:21.196546

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: agm004445459).

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 agm004445459
data_agm004445459
_cell_length_a     7.74141
_cell_length_b     9.94732
_cell_length_c     12.31311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       948.18696
_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 0.79047 0.00000 1.00000
  Sr2 Sr 0.00000 0.20953 0.00000 1.00000
  Sr3 Sr 0.25000 0.95953 0.25000 1.00000
  Sr4 Sr 0.25000 0.54047 0.25000 1.00000
  Sr5 Sr 0.00000 0.29047 0.50000 1.00000
  Sr6 Sr 0.00000 0.70953 0.50000 1.00000
  Sr7 Sr 0.25000 0.45953 0.75000 1.00000
  Sr8 Sr 0.25000 0.04047 0.75000 1.00000
  Sr9 Sr 0.50000 0.79047 0.50000 1.00000
  Sr10 Sr 0.50000 0.20953 0.50000 1.00000
  Sr11 Sr 0.75000 0.95953 0.75000 1.00000
  Sr12 Sr 0.75000 0.54047 0.75000 1.00000
  Sr13 Sr 0.50000 0.29047 0.00000 1.00000
  Sr14 Sr 0.50000 0.70953 0.00000 1.00000
  Sr15 Sr 0.75000 0.45953 0.25000 1.00000
  Sr16 Sr 0.75000 0.04047 0.25000 1.00000
  Cu1 Cu 0.34161 0.00000 0.00000 1.00000
  Cu2 Cu 0.65839 0.00000 0.00000 1.00000
  Cu3 Cu 0.90839 0.75000 0.25000 1.00000
  Cu4 Cu 0.59161 0.75000 0.25000 1.00000
  Cu5 Cu 0.34161 0.50000 0.50000 1.00000
  Cu6 Cu 0.65839 0.50000 0.50000 1.00000
  Cu7 Cu 0.90839 0.25000 0.75000 1.00000
  Cu8 Cu 0.59161 0.25000 0.75000 1.00000
  Cu9 Cu 0.84161 0.00000 0.50000 1.00000
  Cu10 Cu 0.15839 0.00000 0.50000 1.00000
  Cu11 Cu 0.40839 0.75000 0.75000 1.00000
  Cu12 Cu 0.09161 0.75000 0.75000 1.00000
  Cu13 Cu 0.84161 0.50000 0.00000 1.00000
  Cu14 Cu 0.15839 0.50000 0.00000 1.00000
  Cu15 Cu 0.40839 0.25000 0.25000 1.00000
  Cu16 Cu 0.09161 0.25000 0.25000 1.00000
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