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Na2Y3CuPt6

Alexandria ALEX

Alex-ID: agm011680948 · Space group: P-3m1 (#164)

Basic Information

Formula
Na2Y3CuPt6
Alex-ID
agm011680948
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
233.96
ų
Cell a
5.6299
Å
Cell b
5.6299
Å
Cell c
8.5233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Y3CuPt6
Na
2.00 · 16.7%
Y
3.00 · 25.0%
Cu
1.00 · 8.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.7958
eV/atom
Corrected total energy
-72.2647
eV
Raw total energy
-72.2647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_59_spg12

Decomposition

YPt2 Na Cu

Computed at

2024-06-24 11:29:23.941695

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: agm011680948).

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 agm011680948
data_agm011680948
_cell_length_a     5.62986
_cell_length_b     5.62986
_cell_length_c     8.52331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       233.95622
_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
  Na1 Na 0.66667 0.33333 0.54267 1.00000
  Na2 Na 0.33333 0.66667 0.45733 1.00000
  Y1 Y 0.33333 0.66667 0.08834 1.00000
  Y2 Y 0.66667 0.33333 0.91166 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.65543 0.82771 0.77218 1.00000
  Pt2 Pt 0.17229 0.34457 0.77218 1.00000
  Pt3 Pt 0.17229 0.82771 0.77218 1.00000
  Pt4 Pt 0.82771 0.65543 0.22782 1.00000
  Pt5 Pt 0.34457 0.17229 0.22782 1.00000
  Pt6 Pt 0.82771 0.17229 0.22782 1.00000
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