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Te(Pd4Pt)2

Alexandria ALEX

Alex-ID: agm006033765 · Space group: C2/m (#12)

Basic Information

Formula
Te(Pd4Pt)2
Alex-ID
agm006033765
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.11
ų
Cell a
4.0136
Å
Cell b
6.2563
Å
Cell c
7.4764
Å
α angle
103.93
°
β angle
105.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te(Pd4Pt)2
Te
1.00 · 9.1%
Pd
8.00 · 72.7%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.1004
eV/atom
Corrected total energy
-57.9652
eV
Raw total energy
-57.9652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
16.8603
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Te3Pd13 Pd3Pt2 TePd8

Computed at

2023-09-29 09:37:53

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: agm006033765).

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 agm006033765
data_agm006033765
_cell_length_a     4.01364
_cell_length_b     6.25628
_cell_length_c     7.47641
_cell_angle_alpha  103.93125
_cell_angle_beta   105.57028
_cell_angle_gamma  90.00000
_cell_volume       175.10732
_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 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.59178 0.45592 0.18356 1.00000
  Pd2 Pd 0.31659 0.09239 0.63318 1.00000
  Pd3 Pd 0.13801 0.18456 0.27601 1.00000
  Pd4 Pd 0.04654 0.72640 0.09308 1.00000
  Pd5 Pd 0.86199 0.81544 0.72399 1.00000
  Pd6 Pd 0.68341 0.90761 0.36682 1.00000
  Pd7 Pd 0.40822 0.54408 0.81644 1.00000
  Pd8 Pd 0.95346 0.27360 0.90692 1.00000
  Pt1 Pt 0.22713 0.63392 0.45426 1.00000
  Pt2 Pt 0.77287 0.36608 0.54574 1.00000
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