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Zr2Pd3Pt8

Alexandria ALEX

Alex-ID: agm005644665 · Space group: P-1 (#2)

Basic Information

Formula
Zr2Pd3Pt8
Alex-ID
agm005644665
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.99
ų
Cell a
4.9010
Å
Cell b
6.9221
Å
Cell c
7.1789
Å
α angle
91.58
°
β angle
88.94
°
γ angle
65.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Pd3Pt8
Zr
2.00 · 15.4%
Pd
3.00 · 23.1%
Pt
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1634
eV/atom
Formation energy
-0.4711
eV/atom
Corrected total energy
-87.5033
eV
Raw total energy
-87.5033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
9.0760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_635_spg2

Decomposition

Pd3Pt2 ZrPt3

Computed at

2023-06-16 19:44:27.466745

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: agm005644665).

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 agm005644665
data_agm005644665
_cell_length_a     4.90099
_cell_length_b     6.92206
_cell_length_c     7.17892
_cell_angle_alpha  91.58195
_cell_angle_beta   88.94237
_cell_angle_gamma  65.26173
_cell_volume       220.98889
_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 0.22041 0.42444 0.21563 1.00000
  Zr2 Zr 0.77959 0.57556 0.78437 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.09058 0.12766 0.71500 1.00000
  Pd3 Pd 0.90942 0.87234 0.28500 1.00000
  Pt1 Pt 0.25389 0.66321 0.55991 1.00000
  Pt2 Pt 0.74611 0.33679 0.44009 1.00000
  Pt3 Pt 0.87729 0.21832 0.06892 1.00000
  Pt4 Pt 0.12271 0.78168 0.93108 1.00000
  Pt5 Pt 0.58869 0.64299 0.18008 1.00000
  Pt6 Pt 0.69057 0.95839 0.63753 1.00000
  Pt7 Pt 0.30943 0.04161 0.36247 1.00000
  Pt8 Pt 0.41131 0.35701 0.81992 1.00000
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