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BaCa2CdSb2

Alexandria ALEX

Alex-ID: agm084122265 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
BaCa2CdSb2
Alex-ID
agm084122265
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
203.28
ų
Cell a
5.3385
Å
Cell b
5.3385
Å
Cell c
8.2362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2CdSb2
Ba
1.00 · 16.7%
Ca
2.00 · 33.3%
Cd
1.00 · 16.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.8484
eV/atom
Corrected total energy
-20.1856
eV
Raw total energy
-20.1856
eV

Electronic Structure

Indirect band gap
0.0926
eV
Direct band gap
0.2005
eV
DOS at Fermi level
0.1140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Ca21(Cd2Sb9)2 Ba(CaSb)2 Ba2CdSb2 BaCd11

Computed at

2025-04-15 23:33:51

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: agm084122265).

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 agm084122265
data_agm084122265
_cell_length_a     5.33853
_cell_length_b     5.33853
_cell_length_c     8.23624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.28365
_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
  Ca1 Ca 0.33333 0.66667 0.35614 1.00000
  Ca2 Ca 0.66667 0.33333 0.64386 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.33333 0.66667 0.75819 1.00000
  Sb2 Sb 0.66667 0.33333 0.24181 1.00000
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