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Zr2PdPt8

Alexandria ALEX

Alex-ID: agm005941397 · Space group: Immm (#71)

Basic Information

Formula
Zr2PdPt8
Alex-ID
agm005941397
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.92
ų
Cell a
4.0113
Å
Cell b
8.1805
Å
Cell c
7.3656
Å
α angle
123.73
°
β angle
105.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2PdPt8
Zr
2.00 · 18.2%
Pd
1.00 · 9.1%
Pt
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-0.6245
eV/atom
Corrected total energy
-77.8631
eV
Raw total energy
-77.8631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
4.8656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

ZrPt8 Pd2Pt3 ZrPt3

Computed at

2023-10-02 01:23:41

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: agm005941397).

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 agm005941397
data_agm005941397
_cell_length_a     4.01126
_cell_length_b     8.18049
_cell_length_c     7.36559
_cell_angle_alpha  123.73259
_cell_angle_beta   105.80100
_cell_angle_gamma  90.00000
_cell_volume       189.92291
_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 0.15569 0.65569 0.31139 1.00000
  Zr2 Zr 0.84431 0.34431 0.68861 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.66060 0.91124 0.32120 1.00000
  Pt2 Pt 0.33940 0.59005 0.67881 1.00000
  Pt3 Pt 0.17966 0.17966 0.35933 1.00000
  Pt4 Pt 1.00000 0.24407 1.00000 1.00000
  Pt5 Pt 0.82034 0.82034 0.64067 1.00000
  Pt6 Pt 0.66060 0.40995 0.32119 1.00000
  Pt7 Pt 0.33940 0.08876 0.67880 1.00000
  Pt8 Pt 0.00000 0.75593 0.00000 1.00000
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