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Th3Zn9Pd2

Alexandria ALEX

Alex-ID: agm005605098 · Space group: Immm (#71)

Basic Information

Formula
Th3Zn9Pd2
Alex-ID
agm005605098
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.96
ų
Cell a
4.4466
Å
Cell b
8.2573
Å
Cell c
8.2573
Å
α angle
66.90
°
β angle
74.38
°
γ angle
74.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Zn9Pd2
Th
3.00 · 21.4%
Zn
9.00 · 64.3%
Pd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.4024
eV/atom
Corrected total energy
-49.7903
eV
Raw total energy
-49.7903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
7.8567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

ThZn4 ThZn3Pd2 ThZnPd

Computed at

2023-06-15 06:38:13.245064

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: agm005605098).

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 agm005605098
data_agm005605098
_cell_length_a     4.44663
_cell_length_b     8.25734
_cell_length_c     8.25734
_cell_angle_alpha  66.89904
_cell_angle_beta   74.38016
_cell_angle_gamma  74.38016
_cell_volume       263.95652
_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 0.00000 1.00000
  Th2 Th 0.69707 0.30293 0.30293 1.00000
  Th3 Th 0.30293 0.69707 0.69707 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.66194 0.97752 0.69860 1.00000
  Zn3 Zn 0.33806 0.02248 0.30140 1.00000
  Zn4 Zn 0.66194 0.69860 0.97752 1.00000
  Zn5 Zn 0.33806 0.30140 0.02248 1.00000
  Zn6 Zn 0.86735 0.85178 0.41352 1.00000
  Zn7 Zn 0.13265 0.14822 0.58648 1.00000
  Zn8 Zn 0.86735 0.41352 0.85178 1.00000
  Zn9 Zn 0.13265 0.58648 0.14822 1.00000
  Pd1 Pd 0.50000 0.31083 0.68917 1.00000
  Pd2 Pd 0.50000 0.68917 0.31083 1.00000
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