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ZnPt5

Alexandria ALEX

Alex-ID: agm005546069 · Space group: C2/m (#12)

Basic Information

Formula
ZnPt5
Alex-ID
agm005546069
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.39
ų
Cell a
4.8635
Å
Cell b
4.8635
Å
Cell c
5.5598
Å
α angle
73.31
°
β angle
73.30
°
γ angle
120.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPt5
Zn
1.00 · 16.7%
Pt
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.1770
eV/atom
Corrected total energy
-32.7805
eV
Raw total energy
-32.7804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.0278
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5_680_spg12

Decomposition

ZnPt3 Pt

Computed at

2023-05-29 07:25:54.035653

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: agm005546069).

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 agm005546069
data_agm005546069
_cell_length_a     4.86351
_cell_length_b     4.86347
_cell_length_c     5.55979
_cell_angle_alpha  73.30566
_cell_angle_beta   73.29574
_cell_angle_gamma  120.49192
_cell_volume       92.39304
_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 0.69445 0.38890 0.72210 1.00000
  Pt1 Pt 0.02862 0.05496 0.22215 1.00000
  Pt2 Pt 0.69442 0.38888 0.22232 1.00000
  Pt3 Pt 0.35929 0.72389 0.72227 1.00000
  Pt4 Pt 0.36044 0.72302 0.22222 1.00000
  Pt5 Pt 0.02944 0.05368 0.72227 1.00000
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