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ThZn5CuPd2

Alexandria ALEX

Alex-ID: agm005170877 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThZn5CuPd2
Alex-ID
agm005170877
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
169.54
ų
Cell a
4.8052
Å
Cell b
4.8052
Å
Cell c
7.3427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn5CuPd2
Th
1.00 · 11.1%
Zn
5.00 · 55.6%
Cu
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3660
eV/atom
Formation energy
-0.0605
eV/atom
Corrected total energy
-28.9040
eV
Raw total energy
-28.9040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Zn2Pd ThZn3Pd2 ThZn9Cu2 Cu

Computed at

2023-01-20 09:29:39.898475

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: agm005170877).

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 agm005170877
data_agm005170877
_cell_length_a     4.80517
_cell_length_b     4.80517
_cell_length_c     7.34268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.54020
_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
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.19265 1.00000
  Zn2 Zn 0.50000 0.00000 0.19265 1.00000
  Zn3 Zn 0.00000 0.50000 0.80735 1.00000
  Zn4 Zn 0.50000 0.00000 0.80735 1.00000
  Zn5 Zn 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.17894 1.00000
  Pd2 Pd 0.50000 0.50000 0.82106 1.00000
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