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SrCuBi

Alexandria ALEX

Alex-ID: agm003061968 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
SrCuBi
Alex-ID
agm003061968
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
279.72
ų
Cell a
4.8899
Å
Cell b
4.8899
Å
Cell c
13.5081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCuBi
Sr
2.00 · 33.3%
Bi
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
1.3737
eV/atom
Formation energy
0.8208
eV/atom
Corrected total energy
-14.5358
eV
Raw total energy
-14.5358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0727
eV
DOS at Fermi level
5.2467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_659_spg194

Decomposition

Sr2Bi3 Sr11Bi10 Cu

Computed at

2015-08-16 14:03:58

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: agm003061968).

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 agm003061968
data_agm003061968
_cell_length_a     4.88993
_cell_length_b     4.88993
_cell_length_c     13.50807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       279.72313
_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 0.25000 1.00000
  Sr2 Sr 0.00000 0.00000 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.25000 1.00000
  Cu2 Cu 0.66667 0.33333 0.75000 1.00000
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