Navigation

HEAS Data Platform · Materials Science Database

YZn4Pt

Alexandria ALEX

Alex-ID: agm088296491 · Space group: Cmcm (#63)

Basic Information

Formula
YZn4Pt
Alex-ID
agm088296491
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
207.02
ų
Cell a
5.3538
Å
Cell b
5.3538
Å
Cell c
9.5698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn4Pt
Y
2.00 · 16.7%
Zn
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.5231
eV/atom
Corrected total energy
-41.6048
eV
Raw total energy
-41.6048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1390_spg2

Decomposition

YZnPt Y2Zn17 Y(Zn2Pt)2

Computed at

2025-03-24 13:43:20

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: agm088296491).

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 agm088296491
data_agm088296491
_cell_length_a     5.35376
_cell_length_b     5.35376
_cell_length_c     9.56978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.99945
_cell_volume       207.01566
_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
  Y1 Y 0.81527 0.18473 0.75000 1.00000
  Y2 Y 0.18473 0.81527 0.25000 1.00000
  Zn1 Zn 0.63660 0.36340 0.02257 1.00000
  Zn2 Zn 0.10312 0.89688 0.88963 1.00000
  Zn3 Zn 0.36340 0.63660 0.52257 1.00000
  Zn4 Zn 0.89688 0.10312 0.38963 1.00000
  Zn5 Zn 0.89688 0.10312 0.11037 1.00000
  Zn6 Zn 0.36340 0.63660 0.97743 1.00000
  Zn7 Zn 0.10312 0.89688 0.61037 1.00000
  Zn8 Zn 0.63660 0.36340 0.47743 1.00000
  Pt1 Pt 0.51825 0.48175 0.75000 1.00000
  Pt2 Pt 0.48175 0.51825 0.25000 1.00000
Get direct link