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La11(Ni2Ge3)2

Alexandria ALEX

Alex-ID: agm005286429 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La11(Ni2Ge3)2
Alex-ID
agm005286429
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
555.92
ų
Cell a
9.5521
Å
Cell b
9.5521
Å
Cell c
14.1698
Å
α angle
74.39
°
β angle
74.39
°
γ angle
26.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La11(Ni2Ge3)2
La
11.00 · 52.4%
Ni
4.00 · 19.0%
Ge
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.6872
eV/atom
Corrected total energy
-119.4731
eV
Raw total energy
-119.4731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B6C11_1_spg12

Decomposition

La4Ge3 La3Ni4

Computed at

2022-12-13 00:31:12.675397

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: agm005286429).

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 agm005286429
data_agm005286429
_cell_length_a     9.55212
_cell_length_b     9.55212
_cell_length_c     14.16979
_cell_angle_alpha  74.38968
_cell_angle_beta   74.38968
_cell_angle_gamma  26.57825
_cell_volume       555.91502
_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 0.09567 0.09567 0.21574 1.00000
  La2 La 0.14440 0.14440 0.64829 1.00000
  La3 La 0.78667 0.78667 0.09920 1.00000
  La4 La 0.45366 0.45366 0.12404 1.00000
  La5 La 0.66302 0.66302 0.40627 1.00000
  La6 La 0.54744 0.54744 0.87595 1.00000
  La7 La 0.00067 0.00067 0.49994 1.00000
  La8 La 0.85664 0.85664 0.35187 1.00000
  La9 La 0.21448 0.21448 0.90083 1.00000
  La10 La 0.33803 0.33803 0.59359 1.00000
  La11 La 0.90545 0.90545 0.78411 1.00000
  Ni1 Ni 0.24856 0.24856 0.44927 1.00000
  Ni2 Ni 0.06014 0.06014 0.02463 1.00000
  Ni3 Ni 0.94075 0.94075 0.97522 1.00000
  Ni4 Ni 0.75225 0.75225 0.55092 1.00000
  Ge1 Ge 0.37184 0.37184 0.95058 1.00000
  Ge2 Ge 0.73890 0.73890 0.73464 1.00000
  Ge3 Ge 0.26227 0.26227 0.26541 1.00000
  Ge4 Ge 0.62923 0.62923 0.04940 1.00000
  Ge5 Ge 0.48636 0.48636 0.34898 1.00000
  Ge6 Ge 0.51475 0.51475 0.65094 1.00000
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