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TaPd2Se

Alexandria ALEX

Alex-ID: agm002889530 · Space group: I-42d (#122)

Basic Information

Formula
TaPd2Se
Alex-ID
agm002889530
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
181.26
ų
Cell a
6.3109
Å
Cell b
6.3109
Å
Cell c
6.3740
Å
α angle
60.33
°
β angle
60.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPd2Se
Se
2.00 · 25.0%
Pd
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9503
eV/atom
Formation energy
0.3774
eV/atom
Corrected total energy
-48.4384
eV
Raw total energy
-48.4384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0417
eV
DOS at Fermi level
7.5375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

TaPd5 TaPd3 TaSe2

Computed at

2016-12-27 07:07:49

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: agm002889530).

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 agm002889530
data_agm002889530
_cell_length_a     6.31093
_cell_length_b     6.31093
_cell_length_c     6.37396
_cell_angle_alpha  60.32659
_cell_angle_beta   60.32659
_cell_angle_gamma  90.00000
_cell_volume       181.26490
_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
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.62670 0.12500 0.25000 1.00000
  Pd2 Pd 0.12330 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.37330 0.75000 1.00000
  Pd4 Pd 0.87500 0.87670 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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