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Li(Pm4Pt3)2

Alexandria ALEX

Alex-ID: agm003696551 · Space group: R-3 (#148)

Basic Information

Formula
Li(Pm4Pt3)2
Alex-ID
agm003696551
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
392.74
ų
Cell a
8.6528
Å
Cell b
8.6528
Å
Cell c
7.8515
Å
α angle
56.56
°
β angle
56.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Pm4Pt3)2
Li
1.00 · 6.7%
Pm
8.00 · 53.3%
Pt
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.9053
eV/atom
Corrected total energy
-90.0271
eV
Raw total energy
-90.0271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Pm5Pt3 LiPmPt PmPt

Computed at

2022-04-13 12:16:11.414379

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: agm003696551).

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 agm003696551
data_agm003696551
_cell_length_a     8.65281
_cell_length_b     8.65281
_cell_length_c     7.85147
_cell_angle_alpha  56.56220
_cell_angle_beta   56.56220
_cell_angle_gamma  60.00000
_cell_volume       392.74499
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.60053 0.19925 0.31882 1.00000
  Pm2 Pm 0.80075 0.11860 0.68118 1.00000
  Pm3 Pm 0.11860 0.39947 0.68118 1.00000
  Pm4 Pm 0.67225 0.67225 0.98324 1.00000
  Pm5 Pm 0.32775 0.32775 0.01676 1.00000
  Pm6 Pm 0.88140 0.60053 0.31882 1.00000
  Pm7 Pm 0.19925 0.88140 0.31882 1.00000
  Pm8 Pm 0.39947 0.80075 0.68118 1.00000
  Pt1 Pt 0.42345 0.05912 0.80883 1.00000
  Pt2 Pt 0.94088 0.29140 0.19117 1.00000
  Pt3 Pt 0.29140 0.57655 0.19117 1.00000
  Pt4 Pt 0.70860 0.42345 0.80883 1.00000
  Pt5 Pt 0.05912 0.70860 0.80883 1.00000
  Pt6 Pt 0.57655 0.94088 0.19117 1.00000
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