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BaSr3Cd

Alexandria ALEX

Alex-ID: agm005772683 · Space group: Cm (#8)

Basic Information

Formula
BaSr3Cd
Alex-ID
agm005772683
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
491.65
ų
Cell a
4.5226
Å
Cell b
7.8326
Å
Cell c
14.7588
Å
α angle
81.48
°
β angle
81.19
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Cd
Ba
2.00 · 20.0%
Sr
6.00 · 60.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.1101
eV/atom
Corrected total energy
-16.9303
eV
Raw total energy
-16.9303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
15.6112
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC3_389_spg8

Decomposition

Sr2Cd Ba2Cd Sr

Computed at

2023-07-05 22:12:24.383892

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: agm005772683).

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 agm005772683
data_agm005772683
_cell_length_a     4.52261
_cell_length_b     7.83262
_cell_length_c     14.75885
_cell_angle_alpha  81.47647
_cell_angle_beta   81.18660
_cell_angle_gamma  73.21964
_cell_volume       491.64676
_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 0.09910 0.50493 0.29686 1.00000
  Ba2 Ba 0.22957 0.53880 0.00205 1.00000
  Sr1 Sr 0.45898 0.94060 0.14144 1.00000
  Sr2 Sr 0.75314 0.73413 0.75959 1.00000
  Sr3 Sr 0.10624 0.17260 0.61493 1.00000
  Sr4 Sr 0.98895 0.12179 0.90031 1.00000
  Sr5 Sr 0.78973 0.04014 0.38040 1.00000
  Sr6 Sr 0.41994 0.62573 0.53438 1.00000
  Cd1 Cd 0.78116 0.28343 0.15426 1.00000
  Cd2 Cd 0.43396 0.37472 0.75736 1.00000
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