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Bi2Te2Pd7Au

Alexandria ALEX

Alex-ID: agm004592989 · Space group: I4/mmm (#139)

Basic Information

Formula
Bi2Te2Pd7Au
Alex-ID
agm004592989
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
257.59
ų
Cell a
3.9817
Å
Cell b
3.9817
Å
Cell c
16.4757
Å
α angle
83.27
°
β angle
83.27
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Te2Pd7Au
Bi
2.00 · 16.7%
Te
2.00 · 16.7%
Pd
7.00 · 58.3%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
-0.1946
eV/atom
Corrected total energy
-56.0083
eV
Raw total energy
-56.0083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

Bi2Pd5 PdAu3 BiPd Te2Pd3

Computed at

2022-06-27 11:22:25.058065

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: agm004592989).

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 agm004592989
data_agm004592989
_cell_length_a     3.98170
_cell_length_b     3.98170
_cell_length_c     16.47573
_cell_angle_alpha  83.27166
_cell_angle_beta   83.27166
_cell_angle_gamma  90.00961
_cell_volume       257.59384
_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 0.61815 0.61815 0.75758 1.00000
  Bi2 Bi 0.38185 0.38185 0.24241 1.00000
  Te1 Te 0.79093 0.79093 0.41959 1.00000
  Te2 Te 0.20907 0.20907 0.58041 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.29414 0.29414 0.41262 1.00000
  Pd3 Pd 0.70586 0.70586 0.58738 1.00000
  Pd4 Pd 0.93815 0.43842 0.12747 1.00000
  Pd5 Pd 0.43842 0.93815 0.12747 1.00000
  Pd6 Pd 0.56158 0.06185 0.87253 1.00000
  Pd7 Pd 0.06185 0.56158 0.87253 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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