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Zr3(Pt2Au)2

Alexandria ALEX

Alex-ID: agm018709014 · Space group: C2/m (#12)

Basic Information

Formula
Zr3(Pt2Au)2
Alex-ID
agm018709014
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.14
ų
Cell a
7.1280
Å
Cell b
7.1280
Å
Cell c
8.7343
Å
α angle
51.99
°
β angle
128.01
°
γ angle
151.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(Pt2Au)2
Zr
3.00 · 33.3%
Pt
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.9201
eV/atom
Corrected total energy
-64.8325
eV
Raw total energy
-64.8325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.3748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1871_spg2

Decomposition

ZrPtAu Zr7Pt10 ZrPt3

Computed at

2024-12-12 11:24:28

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: agm018709014).

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 agm018709014
data_agm018709014
_cell_length_a     7.12805
_cell_length_b     7.12805
_cell_length_c     8.73434
_cell_angle_alpha  51.99014
_cell_angle_beta   128.00986
_cell_angle_gamma  151.37678
_cell_volume       164.14004
_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 0.66114 0.33886 0.14926 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.33886 0.66114 0.85074 1.00000
  Pt1 Pt 0.66533 0.33467 0.82326 1.00000
  Pt2 Pt 0.33467 0.66533 0.17674 1.00000
  Pt3 Pt 0.99770 0.00230 0.83548 1.00000
  Pt4 Pt 0.00230 0.99770 0.16452 1.00000
  Au1 Au 0.66790 0.33210 0.50080 1.00000
  Au2 Au 0.33210 0.66790 0.49920 1.00000
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