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Ba3(SrCd)2

Alexandria ALEX

Alex-ID: agm010010242 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(SrCd)2
Alex-ID
agm010010242
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.34
ų
Cell a
8.9161
Å
Cell b
8.9161
Å
Cell c
9.1404
Å
α angle
66.91
°
β angle
66.91
°
γ angle
30.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SrCd)2
Ba
3.00 · 42.9%
Sr
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.1261
eV/atom
Corrected total energy
-11.8771
eV
Raw total energy
-11.8771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
8.4962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Sr2Cd Ba2Cd Sr

Computed at

2024-04-06 15:02:33

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: agm010010242).

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 agm010010242
data_agm010010242
_cell_length_a     8.91609
_cell_length_b     8.91609
_cell_length_c     9.14036
_cell_angle_alpha  66.91464
_cell_angle_beta   66.91464
_cell_angle_gamma  30.64079
_cell_volume       338.34309
_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 0.30310 0.30310 0.29776 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.69690 0.69690 0.70224 1.00000
  Sr1 Sr 0.59867 0.59867 0.26968 1.00000
  Sr2 Sr 0.40133 0.40133 0.73032 1.00000
  Cd1 Cd 0.07391 0.07391 0.56996 1.00000
  Cd2 Cd 0.92609 0.92609 0.43004 1.00000
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