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La(GePt)2

Alexandria ALEX

Alex-ID: agm005282486 · Space group: I4/mmm (#139)

Basic Information

Formula
La(GePt)2
Alex-ID
agm005282486
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.20
ų
Cell a
5.9370
Å
Cell b
5.9370
Å
Cell c
5.9370
Å
α angle
135.83
°
β angle
135.83
°
γ angle
64.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(GePt)2
La
1.00 · 20.0%
Ge
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-0.8676
eV/atom
Corrected total energy
-30.6761
eV
Raw total energy
-30.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

La(GePt)2

Computed at

2023-04-20 19:01:17.126036

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: agm005282486).

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 agm005282486
data_agm005282486
_cell_length_a     5.93696
_cell_length_b     5.93696
_cell_length_c     5.93696
_cell_angle_alpha  135.83459
_cell_angle_beta   135.83459
_cell_angle_gamma  64.23616
_cell_volume       100.19836
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.62763 0.62763 0.00000 1.00000
  Ge2 Ge 0.37237 0.37237 0.00000 1.00000
  Pt1 Pt 0.75000 0.25000 0.50000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
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