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Ba2Sm(CdBi2)2

Alexandria ALEX

Alex-ID: agm011451071 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Sm(CdBi2)2
Alex-ID
agm011451071
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.42
ų
Cell a
8.9810
Å
Cell b
8.9810
Å
Cell c
7.9962
Å
α angle
70.96
°
β angle
70.96
°
γ angle
31.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sm(CdBi2)2
Ba
2.00 · 22.2%
Sm
1.00 · 11.1%
Cd
2.00 · 22.2%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.6538
eV/atom
Corrected total energy
-31.8246
eV
Raw total energy
-31.8246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

BaCd11 Ba3(CdBi2)2 Ba2Cd3Bi4 SmBi

Computed at

2024-04-21 12:10:41.073279

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: agm011451071).

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 agm011451071
data_agm011451071
_cell_length_a     8.98095
_cell_length_b     8.98095
_cell_length_c     7.99624
_cell_angle_alpha  70.95800
_cell_angle_beta   70.95800
_cell_angle_gamma  31.43098
_cell_volume       316.41940
_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 0.13571 0.13571 0.39691 1.00000
  Ba2 Ba 0.86429 0.86429 0.60309 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.66369 0.66369 0.01843 1.00000
  Cd2 Cd 0.33631 0.33631 0.98157 1.00000
  Bi1 Bi 0.20225 0.20225 0.78800 1.00000
  Bi2 Bi 0.79775 0.79775 0.21200 1.00000
  Bi3 Bi 0.49344 0.49344 0.27750 1.00000
  Bi4 Bi 0.50656 0.50656 0.72250 1.00000
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