Navigation

HEAS Data Platform · Materials Science Database

Y6Zn2Pt

Alexandria ALEX

Alex-ID: agm005797293 · Space group: Immm (#71)

Basic Information

Formula
Y6Zn2Pt
Alex-ID
agm005797293
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
464.98
ų
Cell a
8.4554
Å
Cell b
8.4554
Å
Cell c
8.4554
Å
α angle
110.38
°
β angle
110.45
°
γ angle
107.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Zn2Pt
Y
12.00 · 66.7%
Zn
4.00 · 22.2%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.4117
eV/atom
Corrected total energy
-102.2565
eV
Raw total energy
-102.2565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
17.1030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Y3Pt Y2Zn YZn

Computed at

2023-07-10 16:50:23.490540

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: agm005797293).

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 agm005797293
data_agm005797293
_cell_length_a     8.45542
_cell_length_b     8.45542
_cell_length_c     8.45543
_cell_angle_alpha  110.38210
_cell_angle_beta   110.44667
_cell_angle_gamma  107.60093
_cell_volume       464.98443
_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 0.57162 0.74553 0.82609 1.00000
  Y2 Y 0.42838 0.25447 0.17391 1.00000
  Y3 Y 0.08056 0.25447 0.82609 1.00000
  Y4 Y 0.91944 0.74553 0.17391 1.00000
  Y5 Y 0.81036 0.73978 0.55014 1.00000
  Y6 Y 0.18964 0.26022 0.44986 1.00000
  Y7 Y 0.18964 0.73978 0.92942 1.00000
  Y8 Y 0.81036 0.26022 0.07058 1.00000
  Y9 Y 0.71873 0.39262 0.67389 1.00000
  Y10 Y 0.28127 0.60738 0.32611 1.00000
  Y11 Y 0.28127 0.95515 0.67389 1.00000
  Y12 Y 0.71873 0.04485 0.32611 1.00000
  Zn1 Zn 0.50000 0.37310 0.87310 1.00000
  Zn2 Zn 0.50000 0.62690 0.12690 1.00000
  Zn3 Zn 0.63550 1.00000 0.63550 1.00000
  Zn4 Zn 0.36450 0.00000 0.36450 1.00000
  Pt1 Pt 1.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
Get direct link