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ThZrGa5Pd2

Alexandria ALEX

Alex-ID: agm005171609 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThZrGa5Pd2
Alex-ID
agm005171609
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
178.49
ų
Cell a
4.8138
Å
Cell b
4.8138
Å
Cell c
7.7024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZrGa5Pd2
Th
1.00 · 11.1%
Zr
1.00 · 11.1%
Ga
5.00 · 55.6%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3604
eV/atom
Formation energy
-0.3322
eV/atom
Corrected total energy
-44.4927
eV
Raw total energy
-44.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Zr2Ga5Pd Th2Ga5Pd3

Computed at

2023-01-07 19:45:15.691151

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: agm005171609).

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 agm005171609
data_agm005171609
_cell_length_a     4.81381
_cell_length_b     4.81381
_cell_length_c     7.70240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.48588
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.22668 1.00000
  Ga2 Ga 0.50000 0.00000 0.22668 1.00000
  Ga3 Ga 0.00000 0.50000 0.77332 1.00000
  Ga4 Ga 0.50000 0.00000 0.77332 1.00000
  Ga5 Ga 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.16855 1.00000
  Pd2 Pd 0.50000 0.50000 0.83145 1.00000
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