Navigation

HEAS Data Platform · Materials Science Database

Cd6In3Bi

Alexandria ALEX

Alex-ID: agm006054635 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Cd6In3Bi
Alex-ID
agm006054635
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
519.85
ų
Cell a
8.3729
Å
Cell b
8.3752
Å
Cell c
8.5136
Å
α angle
90.00
°
β angle
60.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6In3Bi
Cd
12.00 · 60.0%
In
6.00 · 30.0%
Bi
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
0.0714
eV/atom
Corrected total energy
-34.0353
eV
Raw total energy
-34.0353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0886
eV
DOS at Fermi level
6.1032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_278_spg36

Decomposition

Cd4In3 Cd Bi

Computed at

2023-09-13 16:06:02

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: agm006054635).

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 agm006054635
data_agm006054635
_cell_length_a     8.37289
_cell_length_b     8.37523
_cell_length_c     8.51357
_cell_angle_alpha  90.00000
_cell_angle_beta   60.54513
_cell_angle_gamma  90.00000
_cell_volume       519.84542
_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 0.68227 0.08735 0.11454 1.00000
  Cd2 Cd 0.79681 0.58735 0.88546 1.00000
  Cd3 Cd 0.98953 0.29082 0.65987 1.00000
  Cd4 Cd 0.64940 0.79082 0.34013 1.00000
  Cd5 Cd 0.99009 0.35252 0.01981 1.00000
  Cd6 Cd 0.72005 0.54156 0.55990 1.00000
  Cd7 Cd 0.27995 0.04156 0.44010 1.00000
  Cd8 Cd 0.00991 0.85252 0.98019 1.00000
  Cd9 Cd 0.35060 0.29082 0.65987 1.00000
  Cd10 Cd 0.01047 0.79082 0.34013 1.00000
  Cd11 Cd 0.20319 0.08735 0.11454 1.00000
  Cd12 Cd 0.31773 0.58735 0.88546 1.00000
  In1 In 0.55778 0.43800 0.27119 1.00000
  In2 In 0.82897 0.93800 0.72881 1.00000
  In3 In 0.55338 0.28380 0.89324 1.00000
  In4 In 0.44662 0.78380 0.10676 1.00000
  In5 In 0.44222 0.93800 0.72881 1.00000
  In6 In 0.17103 0.43800 0.27119 1.00000
  Bi1 Bi 0.78947 0.17515 0.42106 1.00000
  Bi2 Bi 0.21053 0.67515 0.57894 1.00000
Get direct link