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La2Ni2Ge5Pd

Alexandria ALEX

Alex-ID: agm044334990 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
La2Ni2Ge5Pd
Alex-ID
agm044334990
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
371.17
ų
Cell a
8.4245
Å
Cell b
8.4245
Å
Cell c
8.4245
Å
α angle
137.31
°
β angle
106.94
°
γ angle
88.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ni2Ge5Pd
La
4.00 · 20.0%
Ni
4.00 · 20.0%
Ge
10.00 · 50.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7398
eV/atom
Corrected total energy
-114.2009
eV
Raw total energy
-114.2009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
7.4937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

La2Ni2Ge5Pd

Computed at

2024-09-30 16:35:12.732694

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: agm044334990).

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 agm044334990
data_agm044334990
_cell_length_a     8.42451
_cell_length_b     8.42451
_cell_length_c     8.42451
_cell_angle_alpha  137.31465
_cell_angle_beta   106.94446
_cell_angle_gamma  88.47962
_cell_volume       371.17017
_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 0.89147 0.12981 0.76166 1.00000
  La2 La 0.36815 0.62981 0.73834 1.00000
  La3 La 0.10853 0.87019 0.23834 1.00000
  La4 La 0.63185 0.37019 0.26166 1.00000
  Ni1 Ni 0.97396 0.36693 0.60703 1.00000
  Ni2 Ni 0.75990 0.86693 0.89297 1.00000
  Ni3 Ni 0.02604 0.63307 0.39297 1.00000
  Ni4 Ni 0.24010 0.13307 0.10703 1.00000
  Ge1 Ge 0.22922 0.38815 0.84108 1.00000
  Ge2 Ge 0.54707 0.88815 0.65892 1.00000
  Ge3 Ge 0.77078 0.61185 0.15892 1.00000
  Ge4 Ge 0.45293 0.11185 0.34108 1.00000
  Ge5 Ge 0.00000 0.25000 0.25000 1.00000
  Ge6 Ge 0.00000 0.75000 0.75000 1.00000
  Ge7 Ge 0.74101 0.99101 0.25000 1.00000
  Ge8 Ge 0.25899 0.00899 0.75000 1.00000
  Ge9 Ge 0.25899 0.50899 0.25000 1.00000
  Ge10 Ge 0.74101 0.49101 0.75000 1.00000
  Pd1 Pd 0.50000 0.75000 0.25000 1.00000
  Pd2 Pd 0.50000 0.25000 0.75000 1.00000
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