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Ba5Sr5Cd2

Alexandria ALEX

Alex-ID: agm005653401 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Sr5Cd2
Alex-ID
agm005653401
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
633.19
ų
Cell a
4.4664
Å
Cell b
14.6675
Å
Cell c
11.1426
Å
α angle
62.56
°
β angle
78.44
°
γ angle
81.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sr5Cd2
Ba
5.00 · 41.7%
Sr
5.00 · 41.7%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.0742
eV/atom
Corrected total energy
-20.7985
eV
Raw total energy
-20.7985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
18.8533
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B5C5_202_spg12

Decomposition

Ba15Sr Ba2Cd Sr

Computed at

2023-06-19 08:39:00.747341

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: agm005653401).

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 agm005653401
data_agm005653401
_cell_length_a     4.46640
_cell_length_b     14.66746
_cell_length_c     11.14261
_cell_angle_alpha  62.56077
_cell_angle_beta   78.43847
_cell_angle_gamma  81.24233
_cell_volume       633.18793
_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
  Ba1 Ba 0.89371 0.76453 0.44806 1.00000
  Ba2 Ba 0.25885 0.63457 0.84772 1.00000
  Ba3 Ba 0.74115 0.36543 0.15228 1.00000
  Ba4 Ba 0.10629 0.23547 0.55194 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.42031 0.27957 0.87981 1.00000
  Sr3 Sr 0.31602 0.05946 0.30851 1.00000
  Sr4 Sr 0.68398 0.94054 0.69149 1.00000
  Sr5 Sr 0.57969 0.72043 0.12019 1.00000
  Cd1 Cd 0.88265 0.48307 0.75163 1.00000
  Cd2 Cd 0.11735 0.51693 0.24837 1.00000
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