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Li3Pt4

Alexandria ALEX

Alex-ID: agm005486969 · Space group: I4/mmm (#139)

Basic Information

Formula
Li3Pt4
Alex-ID
agm005486969
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.17
ų
Cell a
12.1104
Å
Cell b
12.1104
Å
Cell c
12.1104
Å
α angle
166.54
°
β angle
166.54
°
γ angle
19.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pt4
Li
3.00 · 42.9%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2560
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-32.2702
eV
Raw total energy
-32.2702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

LiPt3 LiPt

Computed at

2023-03-19 09:40:30.613380

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: agm005486969).

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 agm005486969
data_agm005486969
_cell_length_a     12.11042
_cell_length_b     12.11042
_cell_length_c     12.11042
_cell_angle_alpha  166.54359
_cell_angle_beta   166.54359
_cell_angle_gamma  19.07450
_cell_volume       96.17222
_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
  Li2 Li 0.28445 0.28445 0.00000 1.00000
  Li3 Li 0.71555 0.71555 0.00000 1.00000
  Pt1 Pt 0.15077 0.15077 0.00000 1.00000
  Pt2 Pt 0.43386 0.43386 0.00000 1.00000
  Pt3 Pt 0.56614 0.56614 0.00000 1.00000
  Pt4 Pt 0.84923 0.84923 0.00000 1.00000
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