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TePd2Pb

Alexandria ALEX

Alex-ID: agm003620179 · Space group: Pbcm (#57)

Basic Information

Formula
TePd2Pb
Alex-ID
agm003620179
Elements
3
Sites
16
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
358.27
ų
Cell a
5.7139
Å
Cell b
7.3569
Å
Cell c
8.5228
Å
α angle
90.00
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePd2Pb
Te
4.00 · 25.0%
Pd
8.00 · 50.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.3317
eV/atom
Corrected total energy
-74.2499
eV
Raw total energy
-74.2499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.0398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8202_spg33

Decomposition

Te2Pd3Pb2 Te2Pd3 Pd3Pb

Computed at

2022-04-14 20:34:00.596397

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: agm003620179).

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 agm003620179
data_agm003620179
_cell_length_a     5.71385
_cell_length_b     7.35695
_cell_length_c     8.52281
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97543
_cell_angle_gamma  90.00000
_cell_volume       358.26931
_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 0.74996 0.07120 0.62959 1.00000
  Te2 Te 0.24996 0.42880 0.62959 1.00000
  Te3 Te 0.25004 0.92880 0.37041 1.00000
  Te4 Te 0.75004 0.57120 0.37041 1.00000
  Pd1 Pd 0.49996 0.74945 0.13916 1.00000
  Pd2 Pd 0.99996 0.75055 0.13916 1.00000
  Pd3 Pd 0.99957 0.24977 0.38276 1.00000
  Pd4 Pd 0.00004 0.24945 0.86084 1.00000
  Pd5 Pd 0.00043 0.75023 0.61724 1.00000
  Pd6 Pd 0.50043 0.74977 0.61724 1.00000
  Pd7 Pd 0.50004 0.25055 0.86084 1.00000
  Pd8 Pd 0.49957 0.25023 0.38276 1.00000
  Pb1 Pb 0.24925 0.40968 0.12123 1.00000
  Pb2 Pb 0.25075 0.90968 0.87877 1.00000
  Pb3 Pb 0.74925 0.09032 0.12123 1.00000
  Pb4 Pb 0.75075 0.59032 0.87877 1.00000
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