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HEAS Data Platform · Materials Science Database

SrCu12Ni

Alexandria ALEX

Alex-ID: agm024116167 · Space group: Fm-3c (#226)

Alexandria Database API

Basic Information

Formula
SrCu12Ni
Alex-ID
agm024116167
Elements
3
Sites
28
Space group
Fm-3c (#226)
Crystal system
cubic
Volume
391.57
ų
Cell a
8.2118
Å
Cell b
8.2118
Å
Cell c
8.2118
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCu12Ni
Sr
2.00 · 7.1%
Cu
24.00 · 85.7%
Ni
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-114.6877
eV
Raw total energy
-114.6877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7831
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC12_4_spg226

Decomposition

SrCu4Ni Cu

Computed at

2024-12-05 12:23:57

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: agm024116167).

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 agm024116167
data_agm024116167
_cell_length_a     8.21184
_cell_length_b     8.21184
_cell_length_c     8.21184
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       391.56763
_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 0.75000 0.75000 0.75000 1.00000
  Sr2 Sr 0.25000 0.25000 0.25000 1.00000
  Cu1 Cu 0.06362 0.70467 0.93638 1.00000
  Cu2 Cu 0.70467 0.06362 0.29533 1.00000
  Cu3 Cu 0.29533 0.93638 0.70467 1.00000
  Cu4 Cu 0.93638 0.29533 0.06362 1.00000
  Cu5 Cu 0.70467 0.93638 0.06362 1.00000
  Cu6 Cu 0.06362 0.29533 0.70467 1.00000
  Cu7 Cu 0.93638 0.70467 0.29533 1.00000
  Cu8 Cu 0.29533 0.06362 0.93638 1.00000
  Cu9 Cu 0.93638 0.06362 0.70467 1.00000
  Cu10 Cu 0.29533 0.70467 0.06362 1.00000
  Cu11 Cu 0.70467 0.29533 0.93638 1.00000
  Cu12 Cu 0.06362 0.93638 0.29533 1.00000
  Cu13 Cu 0.43638 0.79533 0.20467 1.00000
  Cu14 Cu 0.79533 0.43638 0.56362 1.00000
  Cu15 Cu 0.20467 0.56362 0.43638 1.00000
  Cu16 Cu 0.56362 0.20467 0.79533 1.00000
  Cu17 Cu 0.79533 0.56362 0.20467 1.00000
  Cu18 Cu 0.43638 0.20467 0.56362 1.00000
  Cu19 Cu 0.56362 0.79533 0.43638 1.00000
  Cu20 Cu 0.20467 0.43638 0.79533 1.00000
  Cu21 Cu 0.56362 0.43638 0.20467 1.00000
  Cu22 Cu 0.20467 0.79533 0.56362 1.00000
  Cu23 Cu 0.79533 0.20467 0.43638 1.00000
  Cu24 Cu 0.43638 0.56362 0.79533 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
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