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LaNi9Ge4

Alexandria ALEX

Alex-ID: agm003235035 · Space group: I4/mcm (#140)

Basic Information

Formula
LaNi9Ge4
Alex-ID
agm003235035
Elements
3
Sites
28
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
377.88
ų
Cell a
8.1760
Å
Cell b
8.1760
Å
Cell c
8.1760
Å
α angle
121.41
°
β angle
121.41
°
γ angle
87.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNi9Ge4
La
2.00 · 7.1%
Ni
18.00 · 64.3%
Ge
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.4176
eV/atom
Corrected total energy
-162.5960
eV
Raw total energy
-162.5959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
23.0156
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C9_5_spg140

Decomposition

LaNi9Ge2 LaNi5Ge3 Ni3Ge

Computed at

2021-12-14 15:37:19.055098

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: agm003235035).

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 agm003235035
data_agm003235035
_cell_length_a     8.17595
_cell_length_b     8.17595
_cell_length_c     8.17595
_cell_angle_alpha  121.40503
_cell_angle_beta   121.40503
_cell_angle_gamma  87.58316
_cell_volume       377.88356
_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 0.75000 0.75000 0.00000 1.00000
  La2 La 0.25000 0.25000 0.00000 1.00000
  Ni1 Ni 0.06720 0.20453 0.27172 1.00000
  Ni2 Ni 0.93280 0.79547 0.72828 1.00000
  Ni3 Ni 0.56720 0.29547 0.86267 1.00000
  Ni4 Ni 0.43280 0.70453 0.13733 1.00000
  Ni5 Ni 0.79547 0.06720 0.86267 1.00000
  Ni6 Ni 0.20453 0.93280 0.13733 1.00000
  Ni7 Ni 0.70453 0.56720 0.27172 1.00000
  Ni8 Ni 0.29547 0.43280 0.72828 1.00000
  Ni9 Ni 0.44319 0.94319 0.74933 1.00000
  Ni10 Ni 0.19386 0.69386 0.25067 1.00000
  Ni11 Ni 0.94319 0.19386 0.50000 1.00000
  Ni12 Ni 0.69386 0.44319 0.50000 1.00000
  Ni13 Ni 0.55681 0.05681 0.25067 1.00000
  Ni14 Ni 0.80614 0.30614 0.74933 1.00000
  Ni15 Ni 0.05681 0.80614 0.50000 1.00000
  Ni16 Ni 0.30614 0.55681 0.50000 1.00000
  Ni17 Ni 0.00000 0.50000 0.50000 1.00000
  Ni18 Ni 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.05172 0.55172 0.84664 1.00000
  Ge2 Ge 0.70507 0.20507 0.15336 1.00000
  Ge3 Ge 0.55172 0.70507 0.50000 1.00000
  Ge4 Ge 0.20507 0.05172 0.50000 1.00000
  Ge5 Ge 0.94828 0.44828 0.15336 1.00000
  Ge6 Ge 0.29493 0.79493 0.84664 1.00000
  Ge7 Ge 0.44828 0.29493 0.50000 1.00000
  Ge8 Ge 0.79493 0.94828 0.50000 1.00000
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