Navigation

HEAS Data Platform · Materials Science Database

Zn2SbPt2

Alexandria ALEX

Alex-ID: agm002951204 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn2SbPt2
Alex-ID
agm002951204
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.52
ų
Cell a
3.6341
Å
Cell b
3.6341
Å
Cell c
7.1075
Å
α angle
75.19
°
β angle
75.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2SbPt2
Sb
1.00 · 20.0%
Zn
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
-0.3157
eV/atom
Corrected total energy
-20.4336
eV
Raw total energy
-20.4336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Zn12Pt7 Sb2Pt ZnPt

Computed at

2017-06-23 20:24:26

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: agm002951204).

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 agm002951204
data_agm002951204
_cell_length_a     3.63414
_cell_length_b     3.63414
_cell_length_c     7.10752
_cell_angle_alpha  75.18763
_cell_angle_beta   75.18763
_cell_angle_gamma  90.00000
_cell_volume       87.51892
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.39457 0.39457 0.21086 1.00000
  Pt2 Pt 0.60543 0.60543 0.78914 1.00000
Get direct link