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Ba2CdTe2

Alexandria ALEX

Alex-ID: agm005407406 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2CdTe2
Alex-ID
agm005407406
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
307.99
ų
Cell a
8.2784
Å
Cell b
8.2784
Å
Cell c
8.2784
Å
α angle
131.90
°
β angle
131.90
°
γ angle
70.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CdTe2
Ba
2.00 · 40.0%
Cd
1.00 · 20.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4500
eV/atom
Formation energy
-0.9831
eV/atom
Corrected total energy
-15.9681
eV
Raw total energy
-15.9681
eV

Electronic Structure

Indirect band gap
1.6655
eV
Direct band gap
1.6719
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_25_spg139

Decomposition

Cd BaTe

Computed at

2023-03-17 11:57:27.310109

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: agm005407406).

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 agm005407406
data_agm005407406
_cell_length_a     8.27844
_cell_length_b     8.27844
_cell_length_c     8.27844
_cell_angle_alpha  131.90249
_cell_angle_beta   131.90249
_cell_angle_gamma  70.38307
_cell_volume       307.98837
_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 0.71847 0.71847 0.00000 1.00000
  Ba2 Ba 0.28153 0.28153 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.25000 0.75000 0.50000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
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