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Zr8ZnCu2Pt

Alexandria ALEX

Alex-ID: agm064512787 · Space group: P-1 (#2)

Basic Information

Formula
Zr8ZnCu2Pt
Alex-ID
agm064512787
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
240.66
ų
Cell a
6.0960
Å
Cell b
6.5138
Å
Cell c
7.2917
Å
α angle
63.68
°
β angle
69.20
°
γ angle
74.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8ZnCu2Pt
Zr
8.00 · 66.7%
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.2792
eV/atom
Corrected total energy
-87.4217
eV
Raw total energy
-87.4217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
7.6434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_403_spg2

Decomposition

Zr2Pt Zr2Cu ZrZn Zr

Computed at

2025-02-23 06:16:26

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: agm064512787).

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 agm064512787
data_agm064512787
_cell_length_a     6.09599
_cell_length_b     6.51376
_cell_length_c     7.29173
_cell_angle_alpha  63.67601
_cell_angle_beta   69.19541
_cell_angle_gamma  74.75292
_cell_volume       240.66279
_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 0.30972 0.33870 0.66783 1.00000
  Zr2 Zr 0.68506 0.91599 0.82552 1.00000
  Zr3 Zr 0.69040 0.16325 0.33033 1.00000
  Zr4 Zr 0.69028 0.66130 0.33217 1.00000
  Zr5 Zr 0.31494 0.08401 0.17448 1.00000
  Zr6 Zr 0.30960 0.83675 0.66967 1.00000
  Zr7 Zr 0.69054 0.41654 0.82388 1.00000
  Zr8 Zr 0.30946 0.58346 0.17612 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00054 0.75533 0.49362 1.00000
  Cu2 Cu 0.99946 0.24467 0.50638 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
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