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LiPmGe2Pt5

Alexandria ALEX

Alex-ID: agm005168124 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiPmGe2Pt5
Alex-ID
agm005168124
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
163.62
ų
Cell a
4.1734
Å
Cell b
4.1734
Å
Cell c
9.3941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPmGe2Pt5
Li
1.00 · 11.1%
Pm
1.00 · 11.1%
Ge
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.6879
eV/atom
Corrected total energy
-52.5301
eV
Raw total energy
-52.5301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Li4Ge6Pt7 Li2GePt5 GePt2 Pm2GePt6

Computed at

2023-01-09 12:10:05.706791

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: agm005168124).

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 agm005168124
data_agm005168124
_cell_length_a     4.17336
_cell_length_b     4.17336
_cell_length_c     9.39411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.61687
_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 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.13021 1.00000
  Ge2 Ge 0.50000 0.50000 0.86979 1.00000
  Pt1 Pt 0.00000 0.50000 0.27068 1.00000
  Pt2 Pt 0.50000 0.00000 0.27068 1.00000
  Pt3 Pt 0.00000 0.50000 0.72932 1.00000
  Pt4 Pt 0.50000 0.00000 0.72932 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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