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La(Ni2Ge3)2

Alexandria ALEX

Alex-ID: agm002297403 · Space group: I-42m (#121)

Basic Information

Formula
La(Ni2Ge3)2
Alex-ID
agm002297403
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
182.38
ų
Cell a
6.4553
Å
Cell b
6.4553
Å
Cell c
6.3194
Å
α angle
120.59
°
β angle
120.59
°
γ angle
90.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Ni2Ge3)2
Ni
4.00 · 36.4%
Ge
6.00 · 54.5%
La
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.3470
eV/atom
Corrected total energy
-59.5843
eV
Raw total energy
-59.5843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

NiGe LaNiGe3

Computed at

2019-01-11 02:22:30

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: agm002297403).

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 agm002297403
data_agm002297403
_cell_length_a     6.45527
_cell_length_b     6.45532
_cell_length_c     6.31939
_cell_angle_alpha  120.59467
_cell_angle_beta   120.59435
_cell_angle_gamma  90.24837
_cell_volume       182.37795
_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
  Ni1 Ni 0.55939 0.24370 0.80286 1.00000
  Ni2 Ni 0.44043 0.44044 0.19572 1.00000
  Ni3 Ni 0.24369 0.55938 0.80286 1.00000
  Ni4 Ni 0.75502 0.75501 0.19690 1.00000
  Ge1 Ge 0.49027 0.88307 0.37373 1.00000
  Ge2 Ge 0.88306 0.49026 0.37373 1.00000
  Ge3 Ge 0.11655 0.11654 0.62574 1.00000
  Ge4 Ge 0.50046 0.00016 0.00057 1.00000
  Ge5 Ge 0.51067 0.51068 0.62746 1.00000
  Ge6 Ge 0.00016 0.50046 0.00057 1.00000
  La1 La 0.00033 0.00033 0.99993 1.00000
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