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Zn7Pt3

Alexandria ALEX

Alex-ID: agm003291122 · Space group: C2/m (#12)

Basic Information

Formula
Zn7Pt3
Alex-ID
agm003291122
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.04
ų
Cell a
3.9444
Å
Cell b
5.4252
Å
Cell c
7.3209
Å
α angle
103.99
°
β angle
105.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn7Pt3
Zn
7.00 · 70.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.3809
eV/atom
Corrected total energy
-31.0211
eV
Raw total energy
-31.0211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0584
eV
DOS at Fermi level
3.4768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_57_spg12

Decomposition

Zn2Pt Zn3Pt

Computed at

2022-01-16 23:26:43.240661

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: agm003291122).

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 agm003291122
data_agm003291122
_cell_length_a     3.94438
_cell_length_b     5.42519
_cell_length_c     7.32091
_cell_angle_alpha  103.98508
_cell_angle_beta   105.62803
_cell_angle_gamma  90.00000
_cell_volume       146.04087
_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 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.79896 0.88220 0.59793 1.00000
  Zn3 Zn 0.20104 0.11780 0.40207 1.00000
  Zn4 Zn 0.60589 0.30629 0.21178 1.00000
  Zn5 Zn 0.39411 0.69371 0.78822 1.00000
  Zn6 Zn 0.59838 0.80331 0.19676 1.00000
  Zn7 Zn 0.40162 0.19669 0.80324 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.80742 0.38079 0.61483 1.00000
  Pt3 Pt 0.19258 0.61921 0.38517 1.00000
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