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ZrTcPd

Alexandria ALEX

Alex-ID: agm002034449 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ZrTcPd
Alex-ID
agm002034449
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.10
ų
Cell a
5.3954
Å
Cell b
4.7572
Å
Cell c
8.1270
Å
α angle
90.00
°
β angle
96.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcPd
Zr
4.00 · 33.3%
Tc
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2262
eV/atom
Formation energy
-0.3283
eV/atom
Corrected total energy
-100.3680
eV
Raw total energy
-100.3680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
11.9525
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_5064_spg12

Decomposition

ZrTc2 Zr3Tc2Pd ZrPd3

Computed at

2021-11-20 00:01:30

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: agm002034449).

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 agm002034449
data_agm002034449
_cell_length_a     5.39539
_cell_length_b     4.75717
_cell_length_c     8.12705
_cell_angle_alpha  90.00000
_cell_angle_beta   96.86592
_cell_angle_gamma  90.00000
_cell_volume       207.09899
_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 0.77696 0.00000 0.30486 1.00000
  Zr2 Zr 0.22304 0.00000 0.69514 1.00000
  Zr3 Zr 0.77696 0.50000 0.80486 1.00000
  Zr4 Zr 0.22304 0.50000 0.19514 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  Tc3 Tc 0.00000 0.00000 0.00000 1.00000
  Tc4 Tc 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.28337 0.00000 0.36703 1.00000
  Pd2 Pd 0.71663 0.00000 0.63297 1.00000
  Pd3 Pd 0.28337 0.50000 0.86703 1.00000
  Pd4 Pd 0.71663 0.50000 0.13297 1.00000
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