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Zr2Pd3Pt4

Alexandria ALEX

Alex-ID: agm005653735 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Pd3Pt4
Alex-ID
agm005653735
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.00
ų
Cell a
4.0604
Å
Cell b
4.9870
Å
Cell c
8.5049
Å
α angle
72.99
°
β angle
76.19
°
γ angle
65.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Pd3Pt4
Zr
2.00 · 22.2%
Pd
3.00 · 33.3%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.7830
eV/atom
Corrected total energy
-64.0736
eV
Raw total energy
-64.0736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
5.8332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

ZrPd4Pt ZrPd2Pt ZrPt3

Computed at

2023-06-29 07:55:02.055140

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: agm005653735).

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 agm005653735
data_agm005653735
_cell_length_a     4.06042
_cell_length_b     4.98696
_cell_length_c     8.50491
_cell_angle_alpha  72.98930
_cell_angle_beta   76.18956
_cell_angle_gamma  65.97699
_cell_volume       149.00102
_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 0.33107 0.11397 0.22389 1.00000
  Zr2 Zr 0.66893 0.88603 0.77611 1.00000
  Pd1 Pd 0.33737 0.77414 0.55112 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66263 0.22586 0.44888 1.00000
  Pt1 Pt 0.66563 0.56015 0.10859 1.00000
  Pt2 Pt 0.99914 0.33652 0.66519 1.00000
  Pt3 Pt 0.00086 0.66348 0.33481 1.00000
  Pt4 Pt 0.33437 0.43985 0.89141 1.00000
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