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Zr4ZnPt

Alexandria ALEX

Alex-ID: agm005877751 · Space group: I422 (#97)

Basic Information

Formula
Zr4ZnPt
Alex-ID
agm005877751
Elements
3
Sites
6
Space group
I422 (#97)
Crystal system
tetragonal
Volume
121.95
ų
Cell a
5.4804
Å
Cell b
5.4804
Å
Cell c
5.4804
Å
α angle
103.51
°
β angle
103.51
°
γ angle
122.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4ZnPt
Zr
4.00 · 66.7%
Zn
1.00 · 16.7%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.4519
eV/atom
Corrected total energy
-44.2701
eV
Raw total energy
-44.2701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0686
eV
DOS at Fermi level
6.7577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2621_spg97

Decomposition

Zr2Pt ZrZn Zr

Computed at

2023-07-31 16:49:00.812087

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: agm005877751).

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 agm005877751
data_agm005877751
_cell_length_a     5.48039
_cell_length_b     5.48039
_cell_length_c     5.48039
_cell_angle_alpha  103.51412
_cell_angle_beta   103.51414
_cell_angle_gamma  122.18331
_cell_volume       121.95175
_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 0.59342 0.09342 0.18683 1.00000
  Zr2 Zr 0.90658 0.40658 0.81317 1.00000
  Zr3 Zr 0.09342 0.90658 0.50000 1.00000
  Zr4 Zr 0.40658 0.59342 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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