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La2Y(PPt4)3

Alexandria ALEX

Alex-ID: agm004495043 · Space group: R-3m (#166)

Basic Information

Formula
La2Y(PPt4)3
Alex-ID
agm004495043
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
367.39
ų
Cell a
7.7858
Å
Cell b
7.7858
Å
Cell c
7.7858
Å
α angle
64.60
°
β angle
64.60
°
γ angle
64.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y(PPt4)3
La
2.00 · 11.1%
Y
1.00 · 5.6%
P
3.00 · 16.7%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3842
eV/atom
Formation energy
-0.4856
eV/atom
Corrected total energy
-114.3447
eV
Raw total energy
-114.3447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_101_spg166

Decomposition

LaPPt3 LaPt5 YPPt5 P2Pt

Computed at

2022-06-20 22:30:57.685478

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: agm004495043).

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 agm004495043
data_agm004495043
_cell_length_a     7.78579
_cell_length_b     7.78579
_cell_length_c     7.78579
_cell_angle_alpha  64.60326
_cell_angle_beta   64.60326
_cell_angle_gamma  64.60326
_cell_volume       367.39029
_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
  La1 La 0.60272 0.60272 0.60272 1.00000
  La2 La 0.39728 0.39728 0.39728 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33787 0.33787 0.89877 1.00000
  Pt2 Pt 0.85983 0.85983 0.40136 1.00000
  Pt3 Pt 0.40136 0.85983 0.85983 1.00000
  Pt4 Pt 0.89877 0.33787 0.33787 1.00000
  Pt5 Pt 0.85983 0.40136 0.85983 1.00000
  Pt6 Pt 0.33787 0.89877 0.33787 1.00000
  Pt7 Pt 0.66213 0.66213 0.10123 1.00000
  Pt8 Pt 0.14017 0.14017 0.59864 1.00000
  Pt9 Pt 0.59864 0.14017 0.14017 1.00000
  Pt10 Pt 0.10123 0.66213 0.66213 1.00000
  Pt11 Pt 0.14017 0.59864 0.14017 1.00000
  Pt12 Pt 0.66213 0.10123 0.66213 1.00000
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