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Zr(PdPt3)2

Alexandria ALEX

Alex-ID: agm005672064 · Space group: C2/m (#12)

Basic Information

Formula
Zr(PdPt3)2
Alex-ID
agm005672064
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.53
ų
Cell a
3.9776
Å
Cell b
6.2765
Å
Cell c
7.0465
Å
α angle
63.55
°
β angle
81.95
°
γ angle
71.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(PdPt3)2
Zr
1.00 · 11.1%
Pd
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.3451
eV/atom
Corrected total energy
-58.5683
eV
Raw total energy
-58.5683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
9.4076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1157_spg12

Decomposition

Pd2Pt3 ZrPt3

Computed at

2023-07-10 20:00:07.090444

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: agm005672064).

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 agm005672064
data_agm005672064
_cell_length_a     3.97761
_cell_length_b     6.27650
_cell_length_c     7.04648
_cell_angle_alpha  63.55337
_cell_angle_beta   81.95350
_cell_angle_gamma  71.68159
_cell_volume       149.52707
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.84087 0.31825 1.00000
  Pd2 Pd 0.50000 0.15913 0.68175 1.00000
  Pt1 Pt 0.16192 0.82005 0.68511 1.00000
  Pt2 Pt 0.83808 0.17995 0.31489 1.00000
  Pt3 Pt 0.33835 0.32835 0.00000 1.00000
  Pt4 Pt 0.16192 0.50516 0.31489 1.00000
  Pt5 Pt 0.83808 0.49484 0.68511 1.00000
  Pt6 Pt 0.66165 0.67165 1.00000 1.00000
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