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TeAsPd6

Alexandria ALEX

Alex-ID: agm005802324 · Space group: C2/m (#12)

Basic Information

Formula
TeAsPd6
Alex-ID
agm005802324
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.70
ų
Cell a
8.6435
Å
Cell b
8.6435
Å
Cell c
6.3221
Å
α angle
113.82
°
β angle
99.92
°
γ angle
125.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeAsPd6
Te
2.00 · 12.5%
As
2.00 · 12.5%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1990
eV/atom
Formation energy
-0.1183
eV/atom
Corrected total energy
-79.7893
eV
Raw total energy
-79.7893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0534
eV
DOS at Fermi level
6.9139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_691_spg12

Decomposition

AsPd5 Te7Pd20 AsPd3

Computed at

2023-07-24 17:33:46.202366

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: agm005802324).

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 agm005802324
data_agm005802324
_cell_length_a     8.64349
_cell_length_b     8.64348
_cell_length_c     6.32215
_cell_angle_alpha  113.81674
_cell_angle_beta   99.92071
_cell_angle_gamma  125.35363
_cell_volume       295.70073
_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 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.14920 0.57716 0.72636 1.00000
  Pd2 Pd 0.85080 0.42284 0.27364 1.00000
  Pd3 Pd 0.94840 0.79854 0.74694 1.00000
  Pd4 Pd 0.05160 0.20146 0.25306 1.00000
  Pd5 Pd 0.77644 0.11005 0.54594 1.00000
  Pd6 Pd 0.22356 0.88995 0.45406 1.00000
  Pd7 Pd 0.43589 0.76950 0.54594 1.00000
  Pd8 Pd 0.56411 0.23050 0.45406 1.00000
  Pd9 Pd 0.59053 0.77349 0.00059 1.00000
  Pd10 Pd 0.40947 0.22651 0.99941 1.00000
  Pd11 Pd 0.77290 0.58993 0.99941 1.00000
  Pd12 Pd 0.22710 0.41007 0.00059 1.00000
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