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La(FeNi2)4

Alexandria ALEX

Alex-ID: agm010645472 · Space group: I4/mmm (#139)

Basic Information

Formula
La(FeNi2)4
Alex-ID
agm010645472
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.64
ų
Cell a
6.3885
Å
Cell b
6.3885
Å
Cell c
6.3885
Å
α angle
97.88
°
β angle
97.88
°
γ angle
136.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(FeNi2)4
La
1.00 · 7.7%
Fe
4.00 · 30.8%
Ni
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.1305
eV/atom
Corrected total energy
-86.7461
eV
Raw total energy
-86.7461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.5391
Total magnetisation
14.6828
μB

Additional Information

Prototype ID

AB4C8_375_spg139

Decomposition

FeNi Fe LaNi5

Computed at

2024-06-24 11:55:23.197811

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: agm010645472).

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 agm010645472
data_agm010645472
_cell_length_a     6.38850
_cell_length_b     6.38850
_cell_length_c     6.38850
_cell_angle_alpha  97.88362
_cell_angle_beta   97.88362
_cell_angle_gamma  136.52523
_cell_volume       166.63738
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.63815 0.00000 0.63815 1.00000
  Fe2 Fe 0.00000 0.36185 0.36185 1.00000
  Fe3 Fe 0.00000 0.63815 0.63815 1.00000
  Fe4 Fe 0.36185 0.00000 0.36185 1.00000
  Ni1 Ni 0.50000 0.26819 0.76819 1.00000
  Ni2 Ni 0.50000 0.73181 0.23181 1.00000
  Ni3 Ni 0.26819 0.50000 0.76819 1.00000
  Ni4 Ni 0.73181 0.50000 0.23181 1.00000
  Ni5 Ni 0.00000 0.50000 0.00000 1.00000
  Ni6 Ni 0.50000 0.00000 0.00000 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
  Ni8 Ni 0.00000 0.00000 0.50000 1.00000
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