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TaPd5

Alexandria ALEX

Alex-ID: agm003299031 · Space group: C2/m (#12)

Basic Information

Formula
TaPd5
Alex-ID
agm003299031
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.61
ų
Cell a
4.8573
Å
Cell b
5.6028
Å
Cell c
8.4593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPd5
Ta
2.00 · 16.7%
Pd
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.3312
eV/atom
Corrected total energy
-79.6077
eV
Raw total energy
-79.6077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.3789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_487_spg12

Decomposition

TaPd5

Computed at

2022-01-17 14:10:04.270230

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: agm003299031).

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 agm003299031
data_agm003299031
_cell_length_a     4.85730
_cell_length_b     5.60281
_cell_length_c     8.45928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.84658
_cell_volume       186.60989
_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
  Ta1 Ta 0.74995 0.49987 0.25000 1.00000
  Ta2 Ta 0.25005 0.50013 0.75000 1.00000
  Pd1 Pd 0.75007 0.00008 0.25000 1.00000
  Pd2 Pd 0.24993 0.99992 0.75000 1.00000
  Pd3 Pd 0.24995 0.99994 0.41360 1.00000
  Pd4 Pd 0.75005 0.00006 0.91360 1.00000
  Pd5 Pd 0.75005 0.00006 0.58640 1.00000
  Pd6 Pd 0.24995 0.99994 0.08640 1.00000
  Pd7 Pd 0.25007 0.50005 0.41579 1.00000
  Pd8 Pd 0.74993 0.49995 0.91579 1.00000
  Pd9 Pd 0.74993 0.49995 0.58421 1.00000
  Pd10 Pd 0.25007 0.50005 0.08421 1.00000
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