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La3Ge3Pt8

Alexandria ALEX

Alex-ID: agm005685057 · Space group: C2/m (#12)

Basic Information

Formula
La3Ge3Pt8
Alex-ID
agm005685057
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.91
ų
Cell a
4.4170
Å
Cell b
8.5102
Å
Cell c
8.6338
Å
α angle
63.56
°
β angle
75.18
°
γ angle
74.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ge3Pt8
La
3.00 · 21.4%
Ge
3.00 · 21.4%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.9216
eV/atom
Corrected total energy
-90.2412
eV
Raw total energy
-90.2412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

LaGePt3 La15Pt32 La(GePt)2

Computed at

2023-06-29 10:20:55.873671

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: agm005685057).

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 agm005685057
data_agm005685057
_cell_length_a     4.41699
_cell_length_b     8.51025
_cell_length_c     8.63377
_cell_angle_alpha  63.55630
_cell_angle_beta   75.17916
_cell_angle_gamma  74.95900
_cell_volume       276.91479
_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
  La1 La 0.29349 0.74276 0.67026 1.00000
  La2 La 0.70651 0.25724 0.32974 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.67283 0.65852 0.99581 1.00000
  Ge3 Ge 0.32717 0.34148 0.00419 1.00000
  Pt1 Pt 0.11273 0.16468 0.60986 1.00000
  Pt2 Pt 0.88727 0.83532 0.39014 1.00000
  Pt3 Pt 0.86337 0.43056 0.84269 1.00000
  Pt4 Pt 0.13663 0.56944 0.15731 1.00000
  Pt5 Pt 0.50665 0.67686 0.30983 1.00000
  Pt6 Pt 0.49335 0.32314 0.69017 1.00000
  Pt7 Pt 0.35305 0.04454 0.24936 1.00000
  Pt8 Pt 0.64695 0.95546 0.75064 1.00000
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