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BaSr3Cd8

Alexandria ALEX

Alex-ID: agm006017356 · Space group: P3m1 (#156)

Basic Information

Formula
BaSr3Cd8
Alex-ID
agm006017356
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
347.73
ų
Cell a
6.3437
Å
Cell b
6.3437
Å
Cell c
9.9776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Cd8
Ba
1.00 · 8.3%
Sr
3.00 · 25.0%
Cd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.2996
eV/atom
Corrected total energy
-17.9745
eV
Raw total energy
-17.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
9.6615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_203_spg156

Decomposition

BaCd2 SrCd2

Computed at

2023-09-12 15:43:19

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: agm006017356).

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 agm006017356
data_agm006017356
_cell_length_a     6.34367
_cell_length_b     6.34367
_cell_length_c     9.97759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       347.72621
_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 0.55903 1.00000
  Sr1 Sr 0.66667 0.33333 0.44122 1.00000
  Sr2 Sr 0.66667 0.33333 0.05860 1.00000
  Sr3 Sr 0.00000 0.00000 0.94512 1.00000
  Cd1 Cd 0.33333 0.66667 0.49941 1.00000
  Cd2 Cd 0.33333 0.66667 0.99879 1.00000
  Cd3 Cd 0.50196 0.00392 0.75244 1.00000
  Cd4 Cd 0.50196 0.49804 0.75244 1.00000
  Cd5 Cd 0.99608 0.49804 0.75244 1.00000
  Cd6 Cd 0.16561 0.33121 0.24685 1.00000
  Cd7 Cd 0.16561 0.83439 0.24685 1.00000
  Cd8 Cd 0.66879 0.83439 0.24685 1.00000
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