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LaNi3Ir

Alexandria ALEX

Alex-ID: agm005876007 · Space group: Cmcm (#63)

Basic Information

Formula
LaNi3Ir
Alex-ID
agm005876007
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
162.47
ų
Cell a
5.0946
Å
Cell b
5.3773
Å
Cell c
6.5115
Å
α angle
114.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNi3Ir
La
2.00 · 20.0%
Ni
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
-0.2401
eV/atom
Corrected total energy
-64.6812
eV
Raw total energy
-64.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
13.2340
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

LaNi4Ir LaNi5 LaIr2

Computed at

2023-07-04 21:39:02.073592

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: agm005876007).

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 agm005876007
data_agm005876007
_cell_length_a     5.09458
_cell_length_b     5.37729
_cell_length_c     6.51153
_cell_angle_alpha  114.38748
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.46722
_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 0.25000 0.38878 0.77756 1.00000
  La2 La 0.75000 0.61122 0.22244 1.00000
  Ni1 Ni 0.25000 0.81322 0.62644 1.00000
  Ni2 Ni 0.75000 0.18678 0.37356 1.00000
  Ni3 Ni 0.25000 0.38238 0.30762 1.00000
  Ni4 Ni 0.75000 0.61762 0.69238 1.00000
  Ni5 Ni 0.25000 0.92524 0.30762 1.00000
  Ni6 Ni 0.75000 0.07476 0.69238 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
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