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Zn3IrPt5

Alexandria ALEX

Alex-ID: agm072828652 · Space group: Cm (#8)

Basic Information

Formula
Zn3IrPt5
Alex-ID
agm072828652
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
135.12
ų
Cell a
4.7927
Å
Cell b
4.7927
Å
Cell c
6.9474
Å
α angle
83.95
°
β angle
83.95
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3IrPt5
Zn
3.00 · 33.3%
Ir
1.00 · 11.1%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-0.2607
eV/atom
Corrected total energy
-45.4825
eV
Raw total energy
-45.4824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_334_spg8

Decomposition

Zn3Pt5 Ir

Computed at

2024-09-24 23:56:00.476468

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: agm072828652).

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 agm072828652
data_agm072828652
_cell_length_a     4.79268
_cell_length_b     4.79268
_cell_length_c     6.94742
_cell_angle_alpha  83.94759
_cell_angle_beta   83.94759
_cell_angle_gamma  119.98312
_cell_volume       135.11805
_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
  Zn1 Zn 0.66385 0.99939 0.56768 1.00000
  Zn2 Zn 0.99939 0.66385 0.56768 1.00000
  Zn3 Zn 0.14045 0.14045 0.21871 1.00000
  Ir1 Ir 0.89147 0.89147 0.88965 1.00000
  Pt1 Pt 0.31596 0.31596 0.55314 1.00000
  Pt2 Pt 0.81252 0.47777 0.24053 1.00000
  Pt3 Pt 0.22694 0.55917 0.89328 1.00000
  Pt4 Pt 0.47777 0.81252 0.24053 1.00000
  Pt5 Pt 0.55917 0.22694 0.89328 1.00000
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