La3Ge6(Pd2Pt)2

Alexandria ALEX

Alex-ID: agm003239129 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula

La3Ge6(Pd2Pt)2

Alex-ID

agm003239129

Elements

Sites

Space group

P4mm (#99)

Crystal system

tetragonal

Volume

594.19

Å³

Cell a

4.4282

Cell b

4.4282

Cell c

30.3015

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La3Ge6(Pd2Pt)2

6.00 · 20.0%

12.00 · 40.0%

8.00 · 26.7%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.9166

eV/atom

Corrected total energy

-178.1755

Raw total energy

-178.1755

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

17.1605

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4D6_1_spg99

Decomposition

La3Ge6(Pd2Pt)2

Computed at

2023-03-25 19:39:28.833702

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: agm003239129).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003239129
data_agm003239129
_cell_length_a     4.42824
_cell_length_b     4.42824
_cell_length_c     30.30146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       594.19193
_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 0.50000 0.08424 1.00000
  La2 La 0.50000 0.50000 0.41787 1.00000
  La3 La 0.50000 0.50000 0.75134 1.00000
  La4 La 0.00000 0.00000 0.24882 1.00000
  La5 La 0.00000 0.00000 0.58242 1.00000
  La6 La 0.00000 0.00000 0.91595 1.00000
  Ge1 Ge 0.50000 0.00000 0.16661 1.00000
  Ge2 Ge 0.50000 0.00000 0.49966 1.00000
  Ge3 Ge 0.50000 0.00000 0.83313 1.00000
  Ge4 Ge 0.00000 0.50000 0.16661 1.00000
  Ge5 Ge 0.00000 0.50000 0.49966 1.00000
  Ge6 Ge 0.00000 0.50000 0.83313 1.00000
  Ge7 Ge 0.50000 0.50000 0.29068 1.00000
  Ge8 Ge 0.50000 0.50000 0.62423 1.00000
  Ge9 Ge 0.50000 0.50000 0.95751 1.00000
  Ge10 Ge 0.00000 0.00000 0.04277 1.00000
  Ge11 Ge 0.00000 0.00000 0.37563 1.00000
  Ge12 Ge 0.00000 0.00000 0.70920 1.00000
  Pd1 Pd 0.00000 0.00000 0.45808 1.00000
  Pd2 Pd 0.00000 0.00000 0.79163 1.00000
  Pd3 Pd 0.50000 0.00000 0.00018 1.00000
  Pd4 Pd 0.50000 0.00000 0.33314 1.00000
  Pd5 Pd 0.50000 0.00000 0.66678 1.00000
  Pd6 Pd 0.00000 0.50000 0.00018 1.00000
  Pd7 Pd 0.00000 0.50000 0.33314 1.00000
  Pd8 Pd 0.00000 0.50000 0.66678 1.00000
  Pt1 Pt 0.50000 0.50000 0.20810 1.00000
  Pt2 Pt 0.50000 0.50000 0.54201 1.00000
  Pt3 Pt 0.50000 0.50000 0.87540 1.00000
  Pt4 Pt 0.00000 0.00000 0.12513 1.00000

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