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Ba3Sr7Cd2

Alexandria ALEX

Alex-ID: agm101525922 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Sr7Cd2
Alex-ID
agm101525922
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
654.83
ų
Cell a
12.5339
Å
Cell b
12.5339
Å
Cell c
12.5339
Å
α angle
37.51
°
β angle
37.51
°
γ angle
37.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sr7Cd2
Ba
3.00 · 25.0%
Sr
7.00 · 58.3%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.0289
eV/atom
Corrected total energy
-19.7883
eV
Raw total energy
-19.7883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.0484
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Sr2Cd Ba2Cd Sr

Computed at

2025-05-17 13:57:20

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: agm101525922).

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 agm101525922
data_agm101525922
_cell_length_a     12.53389
_cell_length_b     12.53389
_cell_length_c     12.53389
_cell_angle_alpha  37.51307
_cell_angle_beta   37.51307
_cell_angle_gamma  37.51307
_cell_volume       654.82878
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.85605 0.85605 0.85605 1.00000
  Ba3 Ba 0.14395 0.14395 0.14395 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.42776 0.42776 0.93193 1.00000
  Sr3 Sr 0.93193 0.42776 0.42776 1.00000
  Sr4 Sr 0.42776 0.93193 0.42776 1.00000
  Sr5 Sr 0.57224 0.57224 0.06807 1.00000
  Sr6 Sr 0.57224 0.06807 0.57224 1.00000
  Sr7 Sr 0.06807 0.57224 0.57224 1.00000
  Cd1 Cd 0.66583 0.66583 0.66583 1.00000
  Cd2 Cd 0.33417 0.33417 0.33417 1.00000
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