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Te2Pd7Pb

Alexandria ALEX

Alex-ID: agm005870554 · Space group: I4/mmm (#139)

Basic Information

Formula
Te2Pd7Pb
Alex-ID
agm005870554
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.48
ų
Cell a
4.2604
Å
Cell b
4.2604
Å
Cell c
10.9707
Å
α angle
101.20
°
β angle
101.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Pd7Pb
Te
2.00 · 20.0%
Pd
7.00 · 70.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.2568
eV/atom
Corrected total energy
-48.9100
eV
Raw total energy
-48.9100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_40_spg139

Decomposition

Te7Pd20 Te2Pd3 Pd3Pb

Computed at

2023-07-27 10:21:43.874137

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: agm005870554).

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 agm005870554
data_agm005870554
_cell_length_a     4.26043
_cell_length_b     4.26043
_cell_length_c     10.97070
_cell_angle_alpha  101.19644
_cell_angle_beta   101.19644
_cell_angle_gamma  90.00000
_cell_volume       191.47739
_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
  Te1 Te 0.67040 0.67040 0.34081 1.00000
  Te2 Te 0.32960 0.32960 0.65919 1.00000
  Pd1 Pd 0.09324 0.59324 0.18647 1.00000
  Pd2 Pd 0.40676 0.90676 0.81353 1.00000
  Pd3 Pd 0.59324 0.09324 0.18647 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.75000 0.25000 0.50000 1.00000
  Pd6 Pd 0.90676 0.40676 0.81353 1.00000
  Pd7 Pd 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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