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La2In8Ge2Pd5

Alexandria ALEX

Alex-ID: agm009241817 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2In8Ge2Pd5
Alex-ID
agm009241817
Elements
4
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
389.84
ų
Cell a
19.1960
Å
Cell b
19.1960
Å
Cell c
4.5247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2In8Ge2Pd5
La
2.00 · 11.8%
In
8.00 · 47.1%
Ge
2.00 · 11.8%
Pd
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.5537
eV/atom
Corrected total energy
-76.6246
eV
Raw total energy
-76.6246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
11.9762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5D8_8_spg65

Decomposition

La4In20Pd11 LaIn5Pd In7Pd3 LaGe2Pd

Computed at

2024-11-14 19:17:52.630582

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: agm009241817).

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 agm009241817
data_agm009241817
_cell_length_a     19.19600
_cell_length_b     19.19600
_cell_length_c     4.52472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.47824
_cell_volume       389.83832
_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 0.70192 0.29808 0.00000 1.00000
  La2 La 0.29808 0.70192 0.00000 1.00000
  In1 In 0.62805 0.37195 0.50000 1.00000
  In2 In 0.37195 0.62805 0.50000 1.00000
  In3 In 0.87204 0.12796 0.00000 1.00000
  In4 In 0.12796 0.87204 0.00000 1.00000
  In5 In 0.95721 0.04279 0.00000 1.00000
  In6 In 0.04279 0.95721 0.00000 1.00000
  In7 In 0.54274 0.45726 0.50000 1.00000
  In8 In 0.45726 0.54274 0.50000 1.00000
  Ge1 Ge 0.76629 0.23371 0.50000 1.00000
  Ge2 Ge 0.23371 0.76629 0.50000 1.00000
  Pd1 Pd 0.83018 0.16982 0.50000 1.00000
  Pd2 Pd 0.16982 0.83018 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.58547 0.41453 0.00000 1.00000
  Pd5 Pd 0.41453 0.58547 0.00000 1.00000
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