Navigation

HEAS Data Platform · Materials Science Database

Cs6TaBi4

Alexandria ALEX

Alex-ID: agm006046580 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Cs6TaBi4
Alex-ID
agm006046580
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,207.41
ų
Cell a
9.6847
Å
Cell b
11.9983
Å
Cell c
11.9983
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6TaBi4
Cs
12.00 · 54.5%
Ta
2.00 · 9.1%
Bi
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.2505
eV/atom
Corrected total energy
-70.5402
eV
Raw total energy
-70.5402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
28.6431
Total magnetisation
1.3870
μB

Additional Information

Prototype ID

AB4C6_8_spg186

Decomposition

Cs5Bi4 Cs3Bi Ta

Computed at

2023-10-03 21:48:42

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: agm006046580).

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 agm006046580
data_agm006046580
_cell_length_a     9.68471
_cell_length_b     11.99827
_cell_length_c     11.99827
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1207.40858
_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
  Cs1 Cs 0.45521 0.71150 0.85575 1.00000
  Cs2 Cs 0.45521 0.14425 0.28850 1.00000
  Cs3 Cs 0.45521 0.14425 0.85575 1.00000
  Cs4 Cs 0.95521 0.28850 0.14425 1.00000
  Cs5 Cs 0.95521 0.85575 0.71150 1.00000
  Cs6 Cs 0.95521 0.85575 0.14425 1.00000
  Cs7 Cs 0.63822 0.93700 0.46850 1.00000
  Cs8 Cs 0.63822 0.53150 0.06300 1.00000
  Cs9 Cs 0.63822 0.53150 0.46850 1.00000
  Cs10 Cs 0.13822 0.06300 0.53150 1.00000
  Cs11 Cs 0.13822 0.46850 0.93700 1.00000
  Cs12 Cs 0.13822 0.46850 0.53150 1.00000
  Ta1 Ta 0.74526 0.33333 0.66667 1.00000
  Ta2 Ta 0.24526 0.66667 0.33333 1.00000
  Bi1 Bi 0.45945 0.33333 0.66667 1.00000
  Bi2 Bi 0.95945 0.66667 0.33333 1.00000
  Bi3 Bi 0.83578 0.58792 0.79396 1.00000
  Bi4 Bi 0.83578 0.20604 0.41208 1.00000
  Bi5 Bi 0.83578 0.20604 0.79396 1.00000
  Bi6 Bi 0.33578 0.41208 0.20604 1.00000
  Bi7 Bi 0.33578 0.79396 0.58792 1.00000
  Bi8 Bi 0.33578 0.79396 0.20604 1.00000
Get direct link