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Cd2BiTe4

Alexandria ALEX

Alex-ID: agm003453047 · Space group: Cmcm (#63)

Basic Information

Formula
Cd2BiTe4
Alex-ID
agm003453047
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
439.00
ų
Cell a
4.4036
Å
Cell b
7.6931
Å
Cell c
13.5243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2BiTe4
Cd
4.00 · 28.6%
Bi
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1873
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-38.8239
eV
Raw total energy
-38.8238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5370
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Bi2Te3 Te CdTe

Computed at

2022-02-16 09:32:18.908351

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: agm003453047).

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 agm003453047
data_agm003453047
_cell_length_a     4.40357
_cell_length_b     7.69307
_cell_length_c     13.52434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.63081
_cell_volume       438.99817
_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
  Cd1 Cd 0.13333 0.26665 0.44107 1.00000
  Cd2 Cd 0.86667 0.73335 0.94107 1.00000
  Cd3 Cd 0.13333 0.26665 0.05893 1.00000
  Cd4 Cd 0.86667 0.73335 0.55893 1.00000
  Bi1 Bi 0.59980 0.19960 0.75000 1.00000
  Bi2 Bi 0.40020 0.80040 0.25000 1.00000
  Te1 Te 0.77105 0.54211 0.12701 1.00000
  Te2 Te 0.77105 0.54211 0.37299 1.00000
  Te3 Te 0.22895 0.45789 0.87299 1.00000
  Te4 Te 0.22895 0.45789 0.62701 1.00000
  Te5 Te 0.95534 0.91068 0.75000 1.00000
  Te6 Te 0.04466 0.08932 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
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