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BaCdTe2

Alexandria ALEX

Alex-ID: agm005802905 · Space group: Pnma (#62)

Basic Information

Formula
BaCdTe2
Alex-ID
agm005802905
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
629.42
ų
Cell a
4.6688
Å
Cell b
7.9950
Å
Cell c
16.8622
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCdTe2
Ba
4.00 · 25.0%
Cd
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-1.0735
eV/atom
Corrected total energy
-53.6951
eV
Raw total energy
-53.6951
eV

Electronic Structure

Indirect band gap
1.4662
eV
Direct band gap
1.4662
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_229_spg62

Decomposition

CdTe BaTe

Computed at

2023-07-11 22:12:56.669368

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: agm005802905).

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 agm005802905
data_agm005802905
_cell_length_a     4.66876
_cell_length_b     7.99504
_cell_length_c     16.86225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       629.41632
_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 0.75000 0.04486 0.15745 1.00000
  Ba2 Ba 0.25000 0.95514 0.84255 1.00000
  Ba3 Ba 0.75000 0.54486 0.34255 1.00000
  Ba4 Ba 0.25000 0.45514 0.65745 1.00000
  Cd1 Cd 0.25000 0.61157 0.06810 1.00000
  Cd2 Cd 0.25000 0.11157 0.43190 1.00000
  Cd3 Cd 0.75000 0.38843 0.93190 1.00000
  Cd4 Cd 0.75000 0.88843 0.56810 1.00000
  Te1 Te 0.75000 0.24135 0.52332 1.00000
  Te2 Te 0.25000 0.75865 0.47668 1.00000
  Te3 Te 0.75000 0.74135 0.97668 1.00000
  Te4 Te 0.25000 0.25865 0.02332 1.00000
  Te5 Te 0.75000 0.25019 0.78148 1.00000
  Te6 Te 0.25000 0.24981 0.28148 1.00000
  Te7 Te 0.75000 0.75019 0.71852 1.00000
  Te8 Te 0.25000 0.74981 0.21852 1.00000
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