Navigation

HEAS Data Platform · Materials Science Database

Zn(GePt)2

Alexandria ALEX

Alex-ID: agm002951669 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn(GePt)2
Alex-ID
agm002951669
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
93.00
ų
Cell a
4.5245
Å
Cell b
4.5245
Å
Cell c
5.5564
Å
α angle
65.97
°
β angle
65.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(GePt)2
Ge
2.00 · 40.0%
Zn
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3208
eV/atom
Formation energy
-0.1170
eV/atom
Corrected total energy
-23.2738
eV
Raw total energy
-23.2738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0782
eV
DOS at Fermi level
2.0053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ge3Pt2 Zn12Pt7 ZnPt

Computed at

2017-11-12 00:50:13

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: agm002951669).

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 agm002951669
data_agm002951669
_cell_length_a     4.52454
_cell_length_b     4.52454
_cell_length_c     5.55639
_cell_angle_alpha  65.97424
_cell_angle_beta   65.97424
_cell_angle_gamma  90.00000
_cell_volume       92.99947
_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
  Ge1 Ge 0.36681 0.36681 0.26639 1.00000
  Ge2 Ge 0.63319 0.63319 0.73361 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.75000 0.25000 0.50000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
Get direct link