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Li3PaPt2

Alexandria ALEX

Alex-ID: agm005806943 · Space group: C2/m (#12)

Basic Information

Formula
Li3PaPt2
Alex-ID
agm005806943
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.33
ų
Cell a
3.9392
Å
Cell b
7.2224
Å
Cell c
9.2745
Å
α angle
124.45
°
β angle
90.00
°
γ angle
105.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3PaPt2
Li
6.00 · 50.0%
Pa
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.5963
eV/atom
Corrected total energy
-61.9886
eV
Raw total energy
-61.9886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
9.4805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1386_spg12

Decomposition

Li3PaPt2

Computed at

2023-08-22 09:45:55.775380

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: agm005806943).

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 agm005806943
data_agm005806943
_cell_length_a     3.93920
_cell_length_b     7.22236
_cell_length_c     9.27452
_cell_angle_alpha  124.45399
_cell_angle_beta   90.00001
_cell_angle_gamma  105.82550
_cell_volume       205.33302
_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
  Li1 Li 0.26526 0.53052 0.41534 1.00000
  Li2 Li 0.92811 0.85622 0.58161 1.00000
  Li3 Li 0.56964 0.13928 0.67978 1.00000
  Li4 Li 0.43036 0.86072 0.32022 1.00000
  Li5 Li 0.07189 0.14378 0.41839 1.00000
  Li6 Li 0.73474 0.46948 0.58466 1.00000
  Pa1 Pa 0.87643 0.75286 0.00407 1.00000
  Pa2 Pa 0.12357 0.24714 0.99593 1.00000
  Pt1 Pt 0.43664 0.87328 0.80483 1.00000
  Pt2 Pt 0.56336 0.12672 0.19517 1.00000
  Pt3 Pt 0.78943 0.57886 0.22198 1.00000
  Pt4 Pt 0.21057 0.42114 0.77802 1.00000
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