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La(Ni3Ge2)2

Alexandria ALEX

Alex-ID: agm003662668 · Space group: P-6m2 (#187)

Basic Information

Formula
La(Ni3Ge2)2
Alex-ID
agm003662668
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
157.97
ų
Cell a
3.8844
Å
Cell b
6.8526
Å
Cell c
6.8526
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Ni3Ge2)2
La
1.00 · 9.1%
Ni
6.00 · 54.5%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.4673
eV/atom
Corrected total energy
-63.2407
eV
Raw total energy
-63.2407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

LaNi5Ge3 Ni5Ge3 La(NiGe)2

Computed at

2022-04-08 12:32:46.365059

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: agm003662668).

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 agm003662668
data_agm003662668
_cell_length_a     3.88439
_cell_length_b     6.85260
_cell_length_c     6.85260
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.96609
_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
  Ni1 Ni 0.00000 0.53746 0.07492 1.00000
  Ni2 Ni 0.50000 0.58525 0.79263 1.00000
  Ni3 Ni 0.00000 0.53746 0.46254 1.00000
  Ni4 Ni 0.00000 0.92508 0.46254 1.00000
  Ni5 Ni 0.50000 0.20737 0.79263 1.00000
  Ni6 Ni 0.50000 0.20737 0.41475 1.00000
  Ge1 Ge 0.50000 0.80370 0.60740 1.00000
  Ge2 Ge 0.50000 0.39260 0.19630 1.00000
  Ge3 Ge 0.50000 0.80370 0.19630 1.00000
  Ge4 Ge 0.00000 0.33333 0.66667 1.00000
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