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La2Ni12Ge3Rh

Alexandria ALEX

Alex-ID: agm004492142 · Space group: R-3m (#166)

Basic Information

Formula
La2Ni12Ge3Rh
Alex-ID
agm004492142
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
258.28
ų
Cell a
6.3971
Å
Cell b
6.3971
Å
Cell c
6.3971
Å
α angle
84.41
°
β angle
84.41
°
γ angle
84.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ni12Ge3Rh
La
2.00 · 11.1%
Ni
12.00 · 66.7%
Ge
3.00 · 16.7%
Rh
1.00 · 5.6%

Energy & Stability

Energy above hull
0.4065
eV/atom
Formation energy
0.0058
eV/atom
Corrected total energy
-100.3607
eV
Raw total energy
-100.3607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_106_spg166

Decomposition

La4Ge9Rh13 LaNiGe2Rh LaNi9Ge2 LaNi5

Computed at

2022-06-20 14:01:38.482584

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: agm004492142).

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 agm004492142
data_agm004492142
_cell_length_a     6.39712
_cell_length_b     6.39712
_cell_length_c     6.39712
_cell_angle_alpha  84.40950
_cell_angle_beta   84.40950
_cell_angle_gamma  84.40950
_cell_volume       258.28250
_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 0.66145 0.66145 0.66145 1.00000
  La2 La 0.33855 0.33855 0.33855 1.00000
  Ni1 Ni 0.39020 0.39020 0.89649 1.00000
  Ni2 Ni 0.80523 0.80523 0.29585 1.00000
  Ni3 Ni 0.29585 0.80523 0.80523 1.00000
  Ni4 Ni 0.89649 0.39020 0.39020 1.00000
  Ni5 Ni 0.80523 0.29585 0.80523 1.00000
  Ni6 Ni 0.39020 0.89649 0.39020 1.00000
  Ni7 Ni 0.60980 0.60980 0.10351 1.00000
  Ni8 Ni 0.19477 0.19477 0.70415 1.00000
  Ni9 Ni 0.70415 0.19477 0.19477 1.00000
  Ni10 Ni 0.10351 0.60980 0.60980 1.00000
  Ni11 Ni 0.19477 0.70415 0.19477 1.00000
  Ni12 Ni 0.60980 0.10351 0.60980 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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