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Li6PrPt4

Alexandria ALEX

Alex-ID: agm003661432 · Space group: I-42m (#121)

Basic Information

Formula
Li6PrPt4
Alex-ID
agm003661432
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
207.65
ų
Cell a
6.7221
Å
Cell b
6.7221
Å
Cell c
6.7221
Å
α angle
86.46
°
β angle
122.06
°
γ angle
122.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6PrPt4
Li
6.00 · 54.5%
Pr
1.00 · 9.1%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2543
eV/atom
Formation energy
-0.3931
eV/atom
Corrected total energy
-44.9433
eV
Raw total energy
-44.9433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Li2Pt PrPt

Computed at

2022-04-08 11:41:09.621540

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: agm003661432).

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 agm003661432
data_agm003661432
_cell_length_a     6.72211
_cell_length_b     6.72211
_cell_length_c     6.72211
_cell_angle_alpha  86.45985
_cell_angle_beta   122.06452
_cell_angle_gamma  122.06452
_cell_volume       207.65034
_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 0.88719 0.50993 1.00000
  Li2 Li 0.00000 0.50993 0.88719 1.00000
  Li3 Li 0.62274 0.11281 0.11281 1.00000
  Li4 Li 0.50000 0.00000 0.50000 1.00000
  Li5 Li 0.37726 0.49007 0.49007 1.00000
  Li6 Li 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 1.00000 0.24513 0.61128 1.00000
  Pt2 Pt 0.63385 0.38872 0.38872 1.00000
  Pt3 Pt 1.00000 0.61128 0.24513 1.00000
  Pt4 Pt 0.36615 0.75487 0.75487 1.00000
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