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Zr6Ru5Pt

Alexandria ALEX

Alex-ID: agm006132018 · Space group: Immm (#71)

Basic Information

Formula
Zr6Ru5Pt
Alex-ID
agm006132018
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
213.73
ų
Cell a
4.6643
Å
Cell b
6.5726
Å
Cell c
8.0527
Å
α angle
114.09
°
β angle
106.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Ru5Pt
Ru
5.00 · 41.7%
Pt
1.00 · 8.3%
Zr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.6636
eV/atom
Corrected total energy
-111.7190
eV
Raw total energy
-111.7189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0417
eV
DOS at Fermi level
6.5359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

ZrRu ZrPt

Computed at

2023-09-13 08:32:50.090500

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: agm006132018).

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 agm006132018
data_agm006132018
_cell_length_a     4.66433
_cell_length_b     6.57260
_cell_length_c     8.05272
_cell_angle_alpha  114.08609
_cell_angle_beta   106.83564
_cell_angle_gamma  89.99786
_cell_volume       213.73491
_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
  Ru1 Ru 0.66698 0.16698 0.33396 1.00000
  Ru2 Ru 0.33359 0.33359 0.66718 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.66641 0.66641 0.33282 1.00000
  Ru5 Ru 0.33302 0.83302 0.66604 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.83176 0.57956 0.66351 1.00000
  Zr2 Zr 0.83175 0.08395 0.66351 1.00000
  Zr3 Zr 0.50002 0.74541 1.00000 1.00000
  Zr4 Zr 0.49998 0.25459 0.00000 1.00000
  Zr5 Zr 0.16825 0.91605 0.33649 1.00000
  Zr6 Zr 0.16824 0.42044 0.33649 1.00000
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