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Bi5(TePd6)2

Alexandria ALEX

Alex-ID: agm003370285 · Space group: C2/m (#12)

Basic Information

Formula
Bi5(TePd6)2
Alex-ID
agm003370285
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.28
ų
Cell a
7.7448
Å
Cell b
10.5510
Å
Cell c
6.7237
Å
α angle
129.01
°
β angle
90.00
°
γ angle
111.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi5(TePd6)2
Bi
5.00 · 26.3%
Te
2.00 · 10.5%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.2416
eV/atom
Corrected total energy
-92.5931
eV
Raw total energy
-92.5931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Bi2Pd5 Te2Pd3 BiPd

Computed at

2022-02-07 09:19:23.646312

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: agm003370285).

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 agm003370285
data_agm003370285
_cell_length_a     7.74484
_cell_length_b     10.55104
_cell_length_c     6.72367
_cell_angle_alpha  129.01415
_cell_angle_beta   90.00000
_cell_angle_gamma  111.53183
_cell_volume       376.27543
_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
  Bi1 Bi 0.29290 0.58580 0.53061 1.00000
  Bi2 Bi 0.24707 0.49414 0.92557 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.75293 0.50586 0.07443 1.00000
  Bi5 Bi 0.70710 0.41420 0.46939 1.00000
  Te1 Te 0.73323 0.00000 1.00000 1.00000
  Te2 Te 0.26677 1.00000 0.00000 1.00000
  Pd1 Pd 0.10689 0.21377 0.32526 1.00000
  Pd2 Pd 0.03677 0.69772 0.94936 1.00000
  Pd3 Pd 0.66095 0.69772 0.94936 1.00000
  Pd4 Pd 0.19856 0.78394 0.43311 1.00000
  Pd5 Pd 0.58537 0.78394 0.43311 1.00000
  Pd6 Pd 0.55458 0.10915 0.81480 1.00000
  Pd7 Pd 0.44542 0.89085 0.18520 1.00000
  Pd8 Pd 0.80144 0.21606 0.56689 1.00000
  Pd9 Pd 0.41463 0.21606 0.56689 1.00000
  Pd10 Pd 0.96323 0.30228 0.05064 1.00000
  Pd11 Pd 0.33905 0.30228 0.05064 1.00000
  Pd12 Pd 0.89311 0.78623 0.67474 1.00000
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