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ThZn5AgPd2

Alexandria ALEX

Alex-ID: agm005171003 · Space group: P4/mmm (#123)

Basic Information

Formula
ThZn5AgPd2
Alex-ID
agm005171003
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
172.44
ų
Cell a
4.8243
Å
Cell b
4.8243
Å
Cell c
7.4092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn5AgPd2
Th
1.00 · 11.1%
Zn
5.00 · 55.6%
Ag
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3028
eV/atom
Formation energy
-0.1184
eV/atom
Corrected total energy
-28.1159
eV
Raw total energy
-28.1159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

ZnAg2 ThZn3Pd2 Zn3Pd Th2Zn16Pd

Computed at

2023-01-19 22:25:50.272309

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: agm005171003).

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 agm005171003
data_agm005171003
_cell_length_a     4.82434
_cell_length_b     4.82434
_cell_length_c     7.40921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.44402
_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 0.20816 1.00000
  Zn2 Zn 0.50000 0.00000 0.20816 1.00000
  Zn3 Zn 0.00000 0.50000 0.79184 1.00000
  Zn4 Zn 0.50000 0.00000 0.79184 1.00000
  Zn5 Zn 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.17753 1.00000
  Pd2 Pd 0.50000 0.50000 0.82247 1.00000
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