Navigation

HEAS Data Platform · Materials Science Database

Cd4TcBi8

Alexandria ALEX

Alex-ID: agm097401981 · Space group: Cm (#8)

Basic Information

Formula
Cd4TcBi8
Alex-ID
agm097401981
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
386.41
ų
Cell a
5.7965
Å
Cell b
8.7843
Å
Cell c
8.7691
Å
α angle
59.93
°
β angle
89.52
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4TcBi8
Cd
4.00 · 30.8%
Tc
1.00 · 7.7%
Bi
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
0.1244
eV/atom
Corrected total energy
-43.4906
eV
Raw total energy
-43.4906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

Cd Tc Bi

Computed at

2025-06-19 17:14:06

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: agm097401981).

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 agm097401981
data_agm097401981
_cell_length_a     5.79646
_cell_length_b     8.78430
_cell_length_c     8.76910
_cell_angle_alpha  59.93388
_cell_angle_beta   89.51599
_cell_angle_gamma  90.01420
_cell_volume       386.40671
_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 0.99966 0.98434 0.03245 1.00000
  Cd2 Cd 0.04504 0.49338 0.01227 1.00000
  Cd3 Cd 0.97643 0.52895 0.47811 1.00000
  Cd4 Cd 0.97803 0.99344 0.47698 1.00000
  Tc1 Tc 0.50013 0.00149 0.99686 1.00000
  Bi1 Bi 0.66734 0.19444 0.15395 1.00000
  Bi2 Bi 0.66852 0.65186 0.15355 1.00000
  Bi3 Bi 0.68247 0.65082 0.69935 1.00000
  Bi4 Bi 0.71927 0.16886 0.66117 1.00000
  Bi5 Bi 0.34767 0.82238 0.35415 1.00000
  Bi6 Bi 0.31771 0.32013 0.36086 1.00000
  Bi7 Bi 0.29951 0.34073 0.80990 1.00000
  Bi8 Bi 0.29820 0.84918 0.81039 1.00000
Get direct link