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Li2Si2GePt5

Alexandria ALEX

Alex-ID: agm005129456 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Si2GePt5
Alex-ID
agm005129456
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
309.01
ų
Cell a
3.5866
Å
Cell b
9.2820
Å
Cell c
9.2820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Si2GePt5
Li
4.00 · 20.0%
Si
4.00 · 20.0%
Ge
2.00 · 10.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-0.5980
eV/atom
Corrected total energy
-111.4232
eV
Raw total energy
-111.4232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
9.1148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Li2SiPt3 Li4Ge6Pt7 Li3Si4Pt7 SiPt2

Computed at

2022-07-14 21:34:46.844500

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: agm005129456).

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 agm005129456
data_agm005129456
_cell_length_a     3.58663
_cell_length_b     9.28196
_cell_length_c     9.28196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.00509
_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 0.66955 0.16955 1.00000
  Li2 Li 0.00000 0.33045 0.83045 1.00000
  Li3 Li 0.00000 0.16955 0.33045 1.00000
  Li4 Li 0.00000 0.83045 0.66955 1.00000
  Si1 Si 0.00000 0.12920 0.62920 1.00000
  Si2 Si 0.00000 0.87080 0.37080 1.00000
  Si3 Si 0.00000 0.62920 0.87080 1.00000
  Si4 Si 0.00000 0.37080 0.12920 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.20307 0.07475 1.00000
  Pt2 Pt 0.50000 0.79693 0.92525 1.00000
  Pt3 Pt 0.50000 0.07475 0.79693 1.00000
  Pt4 Pt 0.50000 0.70307 0.42525 1.00000
  Pt5 Pt 0.50000 0.92525 0.20307 1.00000
  Pt6 Pt 0.50000 0.29693 0.57475 1.00000
  Pt7 Pt 0.50000 0.57475 0.70307 1.00000
  Pt8 Pt 0.50000 0.42525 0.29693 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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