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La2PPt6

Alexandria ALEX

Alex-ID: agm005752027 · Space group: C2/m (#12)

Basic Information

Formula
La2PPt6
Alex-ID
agm005752027
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.50
ų
Cell a
5.7414
Å
Cell b
5.7364
Å
Cell c
6.1574
Å
α angle
78.08
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PPt6
La
2.00 · 22.2%
P
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.9143
eV/atom
Corrected total energy
-60.0220
eV
Raw total energy
-60.0220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

LaPt3 LaPPt3

Computed at

2023-07-09 05:16:53.469781

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: agm005752027).

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 agm005752027
data_agm005752027
_cell_length_a     5.74142
_cell_length_b     5.73639
_cell_length_c     6.15743
_cell_angle_alpha  78.07833
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02904
_cell_volume       170.50322
_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 0.63743 0.27486 0.15807 1.00000
  La2 La 0.36257 0.72514 0.84193 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.88596 0.27416 0.69280 1.00000
  Pt2 Pt 0.87953 0.75905 0.70353 1.00000
  Pt3 Pt 0.38820 0.27416 0.69280 1.00000
  Pt4 Pt 0.11404 0.72584 0.30720 1.00000
  Pt5 Pt 0.12047 0.24095 0.29647 1.00000
  Pt6 Pt 0.61180 0.72584 0.30720 1.00000
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