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BaCd(Te2Pb)2

Alexandria ALEX

Alex-ID: agm004777239 · Space group: Cmcm (#63)

Basic Information

Formula
BaCd(Te2Pb)2
Alex-ID
agm004777239
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
592.22
ų
Cell a
4.6715
Å
Cell b
8.1665
Å
Cell c
16.2003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd(Te2Pb)2
Ba
2.00 · 12.5%
Cd
2.00 · 12.5%
Te
8.00 · 50.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.7008
eV/atom
Corrected total energy
-56.8725
eV
Raw total energy
-56.8725
eV

Electronic Structure

Indirect band gap
1.0175
eV
Direct band gap
1.0805
eV
DOS at Fermi level
-0.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

CdTe BaTe TePb

Computed at

2022-07-13 12:35:53.944685

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: agm004777239).

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 agm004777239
data_agm004777239
_cell_length_a     4.67150
_cell_length_b     8.16652
_cell_length_c     16.20028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.61957
_cell_volume       592.22076
_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 0.12400 0.24800 0.75000 1.00000
  Ba2 Ba 0.87600 0.75200 0.25000 1.00000
  Cd1 Cd 0.84775 0.69551 0.75000 1.00000
  Cd2 Cd 0.15225 0.30449 0.25000 1.00000
  Te1 Te 0.27184 0.54369 0.11754 1.00000
  Te2 Te 0.72816 0.45631 0.61754 1.00000
  Te3 Te 0.72816 0.45631 0.88246 1.00000
  Te4 Te 0.27184 0.54369 0.38246 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Te6 Te 0.00000 0.00000 0.00000 1.00000
  Te7 Te 0.45336 0.90671 0.75000 1.00000
  Te8 Te 0.54664 0.09329 0.25000 1.00000
  Pb1 Pb 0.37165 0.74330 0.55560 1.00000
  Pb2 Pb 0.62835 0.25670 0.05560 1.00000
  Pb3 Pb 0.62835 0.25670 0.44440 1.00000
  Pb4 Pb 0.37165 0.74330 0.94440 1.00000
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