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ZrPt

Alexandria ALEX

Alex-ID: agm005490369 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrPt
Alex-ID
agm005490369
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
155.50
ų
Cell a
4.6734
Å
Cell b
4.6734
Å
Cell c
8.2213
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPt
Zr
4.00 · 50.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5243
eV/atom
Formation energy
-0.5461
eV/atom
Corrected total energy
-62.9132
eV
Raw total energy
-62.9132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

ZrPt

Computed at

2023-03-19 05:17:59.012550

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: agm005490369).

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 agm005490369
data_agm005490369
_cell_length_a     4.67339
_cell_length_b     4.67339
_cell_length_c     8.22131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       155.50176
_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 0.33333 0.66667 0.09017 1.00000
  Zr2 Zr 0.66667 0.33333 0.59017 1.00000
  Zr3 Zr 0.66667 0.33333 0.90983 1.00000
  Zr4 Zr 0.33333 0.66667 0.40983 1.00000
  Pt1 Pt 0.00000 0.00000 0.25000 1.00000
  Pt2 Pt 0.00000 0.00000 0.75000 1.00000
  Pt3 Pt 0.33333 0.66667 0.75000 1.00000
  Pt4 Pt 0.66667 0.33333 0.25000 1.00000
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