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ZrPt2

Alexandria ALEX

Alex-ID: agm005482976 · Space group: I4/mcm (#140)

Basic Information

Formula
ZrPt2
Alex-ID
agm005482976
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
115.81
ų
Cell a
5.3798
Å
Cell b
5.3798
Å
Cell c
5.3798
Å
α angle
115.99
°
β angle
115.99
°
γ angle
97.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPt2
Zr
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2845
eV/atom
Formation energy
-0.7535
eV/atom
Corrected total energy
-45.9694
eV
Raw total energy
-45.9694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0494
eV
DOS at Fermi level
3.1164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

Zr7Pt10 ZrPt3

Computed at

2023-03-22 03:52:17.522800

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: agm005482976).

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 agm005482976
data_agm005482976
_cell_length_a     5.37980
_cell_length_b     5.37980
_cell_length_c     5.37980
_cell_angle_alpha  115.99258
_cell_angle_beta   115.99258
_cell_angle_gamma  97.09359
_cell_volume       115.80595
_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 0.25000 0.25000 0.00000 1.00000
  Zr2 Zr 0.75000 0.75000 0.00000 1.00000
  Pt1 Pt 0.65858 0.15858 0.81717 1.00000
  Pt2 Pt 0.15858 0.34142 0.50000 1.00000
  Pt3 Pt 0.84142 0.65858 0.50000 1.00000
  Pt4 Pt 0.34142 0.84142 0.18283 1.00000
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