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Sr(ZnPt)3

Alexandria ALEX

Alex-ID: agm005402791 · Space group: Pm-3n (#223)

Basic Information

Formula
Sr(ZnPt)3
Alex-ID
agm005402791
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
329.06
ų
Cell a
6.9038
Å
Cell b
6.9038
Å
Cell c
6.9038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(ZnPt)3
Sr
2.00 · 14.3%
Zn
6.00 · 42.9%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4265
eV/atom
Formation energy
-0.2327
eV/atom
Corrected total energy
-50.8345
eV
Raw total energy
-50.8345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0568
eV
DOS at Fermi level
5.1420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

SrZn2Pt3 Zn2Pt Sr(Zn2Pt)2

Computed at

2022-10-07 01:20:29

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: agm005402791).

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 agm005402791
data_agm005402791
_cell_length_a     6.90383
_cell_length_b     6.90383
_cell_length_c     6.90383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.05658
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.25000 0.50000 1.00000
  Zn2 Zn 0.00000 0.75000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.75000 1.00000
  Zn4 Zn 0.75000 0.50000 0.00000 1.00000
  Zn5 Zn 0.50000 0.00000 0.25000 1.00000
  Zn6 Zn 0.25000 0.50000 0.00000 1.00000
  Pt1 Pt 0.25000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.25000 1.00000
  Pt3 Pt 0.50000 0.75000 0.00000 1.00000
  Pt4 Pt 0.75000 0.00000 0.50000 1.00000
  Pt5 Pt 0.00000 0.50000 0.75000 1.00000
  Pt6 Pt 0.50000 0.25000 0.00000 1.00000
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