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ZrTcPd

Alexandria ALEX

Alex-ID: agm002034450 · Space group: P-1 (#2)

Basic Information

Formula
ZrTcPd
Alex-ID
agm002034450
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.88
ų
Cell a
4.9936
Å
Cell b
5.0857
Å
Cell c
5.4506
Å
α angle
93.80
°
β angle
115.23
°
γ angle
117.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcPd
Zr
2.00 · 33.3%
Tc
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3476
eV/atom
Formation energy
-0.2070
eV/atom
Corrected total energy
-49.4558
eV
Raw total energy
-49.4558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
4.7031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_225_spg8

Decomposition

ZrTc2 Zr3Tc2Pd ZrPd3

Computed at

2021-11-19 23:22:32

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: agm002034450).

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 agm002034450
data_agm002034450
_cell_length_a     4.99356
_cell_length_b     5.08566
_cell_length_c     5.45056
_cell_angle_alpha  93.79599
_cell_angle_beta   115.23249
_cell_angle_gamma  117.53589
_cell_volume       104.87731
_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 0.12695 0.39108 0.76074 1.00000
  Zr2 Zr 0.87305 0.60892 0.23926 1.00000
  Tc1 Tc 0.22770 0.28814 0.30589 1.00000
  Tc2 Tc 0.77230 0.71186 0.69411 1.00000
  Pd1 Pd 0.50145 0.92773 0.23711 1.00000
  Pd2 Pd 0.49855 0.07227 0.76289 1.00000
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