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Bi2Te2Pd

Alexandria ALEX

Alex-ID: agm005924907 · Space group: C2/c (#15)

Basic Information

Formula
Bi2Te2Pd
Alex-ID
agm005924907
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
291.83
ų
Cell a
4.6446
Å
Cell b
4.6446
Å
Cell c
14.0725
Å
α angle
101.33
°
β angle
101.33
°
γ angle
88.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Te2Pd
Bi
4.00 · 40.0%
Te
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.1375
eV/atom
Corrected total energy
-39.8509
eV
Raw total energy
-39.8509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0802
eV
DOS at Fermi level
6.2697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1449_spg141

Decomposition

BiTePd Bi2Pd Bi2Te3

Computed at

2023-08-04 05:03:31.655893

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: agm005924907).

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 agm005924907
data_agm005924907
_cell_length_a     4.64458
_cell_length_b     4.64459
_cell_length_c     14.07254
_cell_angle_alpha  101.33083
_cell_angle_beta   101.32777
_cell_angle_gamma  88.61471
_cell_volume       291.82677
_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 0.98552 0.30609 0.85705 1.00000
  Bi2 Bi 0.55608 0.73551 0.35705 1.00000
  Bi3 Bi 0.26448 0.44391 0.64295 1.00000
  Bi4 Bi 0.69392 0.01449 0.14295 1.00000
  Te1 Te 0.75885 0.91532 0.62331 1.00000
  Te2 Te 0.16531 0.50885 0.12331 1.00000
  Te3 Te 0.49115 0.83468 0.87669 1.00000
  Te4 Te 0.08469 0.24115 0.37669 1.00000
  Pd1 Pd 0.57378 0.42622 0.00000 1.00000
  Pd2 Pd 0.67622 0.32378 0.50000 1.00000
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