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La2Ni3Ge4Ir

Alexandria ALEX

Alex-ID: agm044187523 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
La2Ni3Ge4Ir
Alex-ID
agm044187523
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
179.28
ų
Cell a
4.2730
Å
Cell b
4.2730
Å
Cell c
9.8192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ni3Ge4Ir
La
2.00 · 20.0%
Ni
3.00 · 30.0%
Ge
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.7139
eV/atom
Corrected total energy
-61.6756
eV
Raw total energy
-61.6756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_122_spg99

Decomposition

La(NiGe)2 La2NiGe4Ir3

Computed at

2024-12-31 12:18:20

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: agm044187523).

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 agm044187523
data_agm044187523
_cell_length_a     4.27296
_cell_length_b     4.27296
_cell_length_c     9.81924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.28145
_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 0.50000 0.50000 0.24949 1.00000
  La2 La 0.00000 0.00000 0.75301 1.00000
  Ni1 Ni 0.00000 0.00000 0.37056 1.00000
  Ni2 Ni 0.50000 0.00000 0.00375 1.00000
  Ni3 Ni 0.00000 0.50000 0.00375 1.00000
  Ge1 Ge 0.50000 0.50000 0.88467 1.00000
  Ge2 Ge 0.00000 0.00000 0.12321 1.00000
  Ge3 Ge 0.50000 0.00000 0.49121 1.00000
  Ge4 Ge 0.00000 0.50000 0.49121 1.00000
  Ir1 Ir 0.50000 0.50000 0.62919 1.00000
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