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La3Ni5

Alexandria ALEX

Alex-ID: agm101038947 · Space group: P6_3/mmc (#194)

Basic Information

Formula
La3Ni5
Alex-ID
agm101038947
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
297.00
ų
Cell a
5.0247
Å
Cell b
5.0247
Å
Cell c
13.5831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ni5
La
6.00 · 37.5%
Ni
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
-0.2692
eV/atom
Corrected total energy
-91.7105
eV
Raw total energy
-91.7105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1845_spg194

Decomposition

LaNi5 La3Ni4

Computed at

2025-04-06 14:10:59

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: agm101038947).

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 agm101038947
data_agm101038947
_cell_length_a     5.02474
_cell_length_b     5.02474
_cell_length_c     13.58307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       296.99936
_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 0.66667 0.33333 0.37199 1.00000
  La2 La 0.33333 0.66667 0.87199 1.00000
  La3 La 0.33333 0.66667 0.62801 1.00000
  La4 La 0.66667 0.33333 0.12801 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  La6 La 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.66667 0.33333 0.90038 1.00000
  Ni2 Ni 0.33333 0.66667 0.40038 1.00000
  Ni3 Ni 0.33333 0.66667 0.09962 1.00000
  Ni4 Ni 0.66667 0.33333 0.59962 1.00000
  Ni5 Ni 0.83520 0.16480 0.75000 1.00000
  Ni6 Ni 0.32960 0.16480 0.75000 1.00000
  Ni7 Ni 0.83520 0.67040 0.75000 1.00000
  Ni8 Ni 0.16480 0.83520 0.25000 1.00000
  Ni9 Ni 0.67040 0.83520 0.25000 1.00000
  Ni10 Ni 0.16480 0.32960 0.25000 1.00000
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