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ZrGePt6

Alexandria ALEX

Alex-ID: agm005752533 · Space group: Amm2 (#38)

Basic Information

Formula
ZrGePt6
Alex-ID
agm005752533
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
130.81
ų
Cell a
4.0316
Å
Cell b
5.6966
Å
Cell c
5.6966
Å
α angle
89.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGePt6
Zr
1.00 · 12.5%
Ge
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-0.5168
eV/atom
Corrected total energy
-53.8277
eV
Raw total energy
-53.8277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
3.5464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

ZrGePt5 Pt

Computed at

2023-07-24 21:13:37.732426

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: agm005752533).

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 agm005752533
data_agm005752533
_cell_length_a     4.03156
_cell_length_b     5.69656
_cell_length_c     5.69656
_cell_angle_alpha  89.15294
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.81323
_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
  Zr1 Zr 0.50000 0.38623 0.61377 1.00000
  Ge1 Ge 0.00000 0.08927 0.91073 1.00000
  Pt1 Pt 0.00000 0.61627 0.86916 1.00000
  Pt2 Pt 0.00000 0.13084 0.38373 1.00000
  Pt3 Pt 0.00000 0.62462 0.37538 1.00000
  Pt4 Pt 0.50000 0.88793 0.62031 1.00000
  Pt5 Pt 0.50000 0.37969 0.11207 1.00000
  Pt6 Pt 0.50000 0.88515 0.11485 1.00000
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