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ZrTcPd2

Alexandria ALEX

Alex-ID: agm002906861 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
ZrTcPd2
Alex-ID
agm002906861
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.31
ų
Cell a
3.8792
Å
Cell b
3.8792
Å
Cell c
9.8467
Å
α angle
78.64
°
β angle
78.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcPd2
Zr
2.00 · 25.0%
Tc
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6966
eV/atom
Formation energy
0.0748
eV/atom
Corrected total energy
-58.0008
eV
Raw total energy
-58.0008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
7.7414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Zr5Tc24 ZrTc2 ZrPd3

Computed at

2016-12-27 04:29:34

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: agm002906861).

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 agm002906861
data_agm002906861
_cell_length_a     3.87924
_cell_length_b     3.87924
_cell_length_c     9.84665
_cell_angle_alpha  78.63942
_cell_angle_beta   78.63942
_cell_angle_gamma  90.00000
_cell_volume       142.31193
_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
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.63324 0.12500 0.25000 1.00000
  Pd2 Pd 0.11676 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.36676 0.75000 1.00000
  Pd4 Pd 0.87500 0.88324 0.75000 1.00000
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