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ZrTc2Pd

Alexandria ALEX

Alex-ID: agm002906836 · Space group: I-42d (#122)

Basic Information

Formula
ZrTc2Pd
Alex-ID
agm002906836
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
143.50
ų
Cell a
3.7989
Å
Cell b
3.7989
Å
Cell c
10.3004
Å
α angle
79.37
°
β angle
79.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTc2Pd
Zr
2.00 · 25.0%
Tc
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6980
eV/atom
Formation energy
0.2651
eV/atom
Corrected total energy
-66.8251
eV
Raw total energy
-66.8251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0637
eV
DOS at Fermi level
7.1167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Zr5Tc24 ZrTc2 ZrPd3

Computed at

2023-03-27 07:27:43.856337

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: agm002906836).

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 agm002906836
data_agm002906836
_cell_length_a     3.79886
_cell_length_b     3.79886
_cell_length_c     10.30041
_cell_angle_alpha  79.37366
_cell_angle_beta   79.37366
_cell_angle_gamma  90.00000
_cell_volume       143.50473
_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 0.58235 0.12500 0.25000 1.00000
  Tc2 Tc 0.16765 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.41765 0.75000 1.00000
  Tc4 Tc 0.87500 0.83235 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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