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La2Ge(Pd2Pt)2

Alexandria ALEX

Alex-ID: agm004568705 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Ge(Pd2Pt)2
Alex-ID
agm004568705
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
177.15
ų
Cell a
6.3142
Å
Cell b
6.3142
Å
Cell c
6.3142
Å
α angle
89.45
°
β angle
120.32
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ge(Pd2Pt)2
La
2.00 · 22.2%
Ge
1.00 · 11.1%
Pd
4.00 · 44.4%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.8398
eV/atom
Corrected total energy
-54.9782
eV
Raw total energy
-54.9782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2072
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

La2Ge4PdPt3 LaGePt3 LaGe3Pd5 La8GePd24

Computed at

2022-06-19 13:52:45.308972

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: agm004568705).

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 agm004568705
data_agm004568705
_cell_length_a     6.31424
_cell_length_b     6.31424
_cell_length_c     6.31424
_cell_angle_alpha  89.45258
_cell_angle_beta   120.31656
_cell_angle_gamma  120.31656
_cell_volume       177.15067
_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 0.50000 0.75000 0.25000 1.00000
  La2 La 0.50000 0.25000 0.75000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.72243 0.27757 1.00000
  Pd2 Pd 0.44486 0.72243 0.72243 1.00000
  Pd3 Pd 0.00000 0.27757 0.72243 1.00000
  Pd4 Pd 0.55514 0.27757 0.27757 1.00000
  Pt1 Pt 1.00000 0.72806 0.72806 1.00000
  Pt2 Pt 0.00000 0.27194 0.27194 1.00000
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