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Zr(GePt4)2

Alexandria ALEX

Alex-ID: agm005878956 · Space group: C2/m (#12)

Basic Information

Formula
Zr(GePt4)2
Alex-ID
agm005878956
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.39
ų
Cell a
4.0349
Å
Cell b
7.0517
Å
Cell c
7.3179
Å
α angle
88.10
°
β angle
90.00
°
γ angle
106.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(GePt4)2
Ge
2.00 · 18.2%
Pt
8.00 · 72.7%
Zr
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2704
eV/atom
Formation energy
-0.3430
eV/atom
Corrected total energy
-70.2600
eV
Raw total energy
-70.2600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
4.8618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1311_spg12

Decomposition

GePt3 ZrGePt5

Computed at

2023-10-19 03:05:50.857899

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: agm005878956).

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 agm005878956
data_agm005878956
_cell_length_a     4.03491
_cell_length_b     7.05171
_cell_length_c     7.31788
_cell_angle_alpha  88.10138
_cell_angle_beta   89.99999
_cell_angle_gamma  106.62428
_cell_volume       199.39334
_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 0.72945 0.45891 0.75230 1.00000
  Ge2 Ge 0.27055 0.54109 0.24770 1.00000
  Pt1 Pt 0.44431 0.88863 0.35435 1.00000
  Pt2 Pt 0.69667 0.39334 0.09512 1.00000
  Pt3 Pt 0.81724 0.63447 0.43988 1.00000
  Pt4 Pt 0.92952 0.85905 0.76576 1.00000
  Pt5 Pt 0.18276 0.36553 0.56012 1.00000
  Pt6 Pt 0.30333 0.60666 0.90488 1.00000
  Pt7 Pt 0.55569 0.11137 0.64565 1.00000
  Pt8 Pt 0.07048 0.14095 0.23424 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
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