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Li3(Ge2Pt)2

Alexandria ALEX

Alex-ID: agm005595604 · Space group: C2/m (#12)

Basic Information

Formula
Li3(Ge2Pt)2
Alex-ID
agm005595604
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.38
ų
Cell a
4.3782
Å
Cell b
5.3339
Å
Cell c
7.2176
Å
α angle
76.71
°
β angle
72.34
°
γ angle
65.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(Ge2Pt)2
Li
3.00 · 33.3%
Ge
4.00 · 44.4%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5198
eV/atom
Corrected total energy
-41.0652
eV
Raw total energy
-41.0652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Li3(Ge2Pt)2

Computed at

2023-06-27 09:15:02.990993

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: agm005595604).

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 agm005595604
data_agm005595604
_cell_length_a     4.37816
_cell_length_b     5.33391
_cell_length_c     7.21757
_cell_angle_alpha  76.71032
_cell_angle_beta   72.34417
_cell_angle_gamma  65.76950
_cell_volume       145.37946
_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 0.33560 0.65871 0.67009 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.66440 0.34129 0.32991 1.00000
  Ge1 Ge 0.31884 0.34655 0.01577 1.00000
  Ge2 Ge 0.68116 0.65345 0.98423 1.00000
  Ge3 Ge 0.09308 0.23769 0.57614 1.00000
  Ge4 Ge 0.90692 0.76231 0.42386 1.00000
  Pt1 Pt 0.38861 0.94452 0.27826 1.00000
  Pt2 Pt 0.61139 0.05548 0.72174 1.00000
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