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Y3P2Pt9

Alexandria ALEX

Alex-ID: agm005617618 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Y3P2Pt9
Alex-ID
agm005617618
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
506.67
ų
Cell a
6.2996
Å
Cell b
6.2996
Å
Cell c
14.7421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3P2Pt9
Y
6.00 · 21.4%
P
4.00 · 14.3%
Pt
18.00 · 64.3%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.8541
eV/atom
Corrected total energy
-193.9168
eV
Raw total energy
-193.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_4_spg194

Decomposition

YPPt3 Y8PPt24

Computed at

2023-06-14 09:50:23.550922

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: agm005617618).

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 agm005617618
data_agm005617618
_cell_length_a     6.29965
_cell_length_b     6.29965
_cell_length_c     14.74209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       506.66613
_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 0.00000 0.00000 0.75000 1.00000
  Y2 Y 0.00000 0.00000 0.25000 1.00000
  Y3 Y 0.66667 0.33333 0.92511 1.00000
  Y4 Y 0.33333 0.66667 0.07489 1.00000
  Y5 Y 0.33333 0.66667 0.42511 1.00000
  Y6 Y 0.66667 0.33333 0.57489 1.00000
  P1 P 0.66667 0.33333 0.15068 1.00000
  P2 P 0.33333 0.66667 0.84932 1.00000
  P3 P 0.33333 0.66667 0.65068 1.00000
  P4 P 0.66667 0.33333 0.34932 1.00000
  Pt1 Pt 0.51710 0.03420 0.75000 1.00000
  Pt2 Pt 0.96580 0.48290 0.75000 1.00000
  Pt3 Pt 0.51710 0.48290 0.75000 1.00000
  Pt4 Pt 0.48290 0.96580 0.25000 1.00000
  Pt5 Pt 0.03420 0.51710 0.25000 1.00000
  Pt6 Pt 0.48290 0.51710 0.25000 1.00000
  Pt7 Pt 0.14861 0.29723 0.92073 1.00000
  Pt8 Pt 0.70277 0.85139 0.92073 1.00000
  Pt9 Pt 0.14861 0.85139 0.92073 1.00000
  Pt10 Pt 0.85139 0.70277 0.07927 1.00000
  Pt11 Pt 0.29723 0.14861 0.07927 1.00000
  Pt12 Pt 0.85139 0.14861 0.07927 1.00000
  Pt13 Pt 0.85139 0.70277 0.42073 1.00000
  Pt14 Pt 0.29723 0.14861 0.42073 1.00000
  Pt15 Pt 0.85139 0.14861 0.42073 1.00000
  Pt16 Pt 0.14861 0.29723 0.57927 1.00000
  Pt17 Pt 0.70277 0.85139 0.57927 1.00000
  Pt18 Pt 0.14861 0.85139 0.57927 1.00000
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