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Cd2BiSe4

Alexandria ALEX

Alex-ID: agm003453041 · Space group: Cmcm (#63)

Basic Information

Formula
Cd2BiSe4
Alex-ID
agm003453041
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
359.06
ų
Cell a
4.1533
Å
Cell b
7.1803
Å
Cell c
12.5776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2BiSe4
Cd
4.00 · 28.6%
Bi
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
-0.3125
eV/atom
Corrected total energy
-43.7563
eV
Raw total energy
-43.7563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Bi2Se3 Se CdSe

Computed at

2022-02-19 14:51:06.838612

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: agm003453041).

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 agm003453041
data_agm003453041
_cell_length_a     4.15328
_cell_length_b     7.18026
_cell_length_c     12.57764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.81099
_cell_volume       359.05612
_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 0.13354 0.26707 0.44051 1.00000
  Cd2 Cd 0.86646 0.73293 0.94051 1.00000
  Cd3 Cd 0.13354 0.26707 0.05949 1.00000
  Cd4 Cd 0.86646 0.73293 0.55949 1.00000
  Bi1 Bi 0.59901 0.19801 0.75000 1.00000
  Bi2 Bi 0.40099 0.80199 0.25000 1.00000
  Se1 Se 0.77133 0.54267 0.12780 1.00000
  Se2 Se 0.77133 0.54267 0.37220 1.00000
  Se3 Se 0.22867 0.45733 0.87220 1.00000
  Se4 Se 0.22867 0.45733 0.62780 1.00000
  Se5 Se 0.95598 0.91197 0.75000 1.00000
  Se6 Se 0.04402 0.08803 0.25000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
  Se8 Se 0.50000 0.00000 0.50000 1.00000
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