Navigation

HEAS Data Platform · Materials Science Database

Sr2Zn3Pt

Alexandria ALEX

Alex-ID: agm003427836 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2Zn3Pt
Alex-ID
agm003427836
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
297.56
ų
Cell a
6.2073
Å
Cell b
6.2073
Å
Cell c
8.9519
Å
α angle
111.45
°
β angle
111.45
°
γ angle
86.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn3Pt
Sr
4.00 · 33.3%
Zn
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.4519
eV/atom
Corrected total energy
-32.0263
eV
Raw total energy
-32.0263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0583
eV
DOS at Fermi level
6.8723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

SrZnPt SrZn2

Computed at

2022-02-15 20:58:08.485032

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: agm003427836).

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 agm003427836
data_agm003427836
_cell_length_a     6.20730
_cell_length_b     6.20730
_cell_length_c     8.95187
_cell_angle_alpha  111.44774
_cell_angle_beta   111.44774
_cell_angle_gamma  86.86707
_cell_volume       297.55778
_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 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.74255 0.25745 0.00000 1.00000
  Sr3 Sr 0.25000 0.75000 0.50000 1.00000
  Sr4 Sr 0.25745 0.74255 0.00000 1.00000
  Zn1 Zn 0.83327 0.83327 0.16887 1.00000
  Zn2 Zn 0.66440 0.66440 0.83113 1.00000
  Zn3 Zn 0.16673 0.16673 0.83113 1.00000
  Zn4 Zn 0.33560 0.33560 0.16887 1.00000
  Zn5 Zn 0.16917 0.16917 0.33834 1.00000
  Zn6 Zn 0.83083 0.83083 0.66166 1.00000
  Pt1 Pt 0.66505 0.66505 0.33010 1.00000
  Pt2 Pt 0.33495 0.33495 0.66990 1.00000
Get direct link