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Zr5Pt2

Alexandria ALEX

Alex-ID: agm010060872 · Space group: C2/m (#12)

Basic Information

Formula
Zr5Pt2
Alex-ID
agm010060872
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.08
ų
Cell a
8.7920
Å
Cell b
8.7920
Å
Cell c
11.5621
Å
α angle
62.46
°
β angle
62.46
°
γ angle
22.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Pt2
Zr
10.00 · 71.4%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.5053
eV/atom
Corrected total energy
-116.9083
eV
Raw total energy
-116.9083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
16.9947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_643_spg12

Decomposition

Zr2Pt Zr

Computed at

2024-04-06 15:20:05

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: agm010060872).

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 agm010060872
data_agm010060872
_cell_length_a     8.79195
_cell_length_b     8.79195
_cell_length_c     11.56209
_cell_angle_alpha  62.45958
_cell_angle_beta   62.45958
_cell_angle_gamma  22.53604
_cell_volume       302.07733
_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 0.31695 0.31695 0.17715 1.00000
  Zr2 Zr 0.68305 0.68305 0.82285 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.32314 0.32314 0.53856 1.00000
  Zr5 Zr 0.49986 0.49986 0.76083 1.00000
  Zr6 Zr 0.83305 0.83305 0.94168 1.00000
  Zr7 Zr 0.67686 0.67686 0.46144 1.00000
  Zr8 Zr 0.16695 0.16695 0.05832 1.00000
  Zr9 Zr 0.00000 0.00000 0.00000 1.00000
  Zr10 Zr 0.50014 0.50014 0.23917 1.00000
  Pt1 Pt 0.66456 0.66456 0.24182 1.00000
  Pt2 Pt 0.33544 0.33544 0.75818 1.00000
  Pt3 Pt 0.86455 0.86455 0.33317 1.00000
  Pt4 Pt 0.13545 0.13545 0.66683 1.00000
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