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LaNi4W

Alexandria ALEX

Alex-ID: agm005465092 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
LaNi4W
Alex-ID
agm005465092
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
87.89
ų
Cell a
4.9906
Å
Cell b
4.9906
Å
Cell c
4.9906
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNi4W
La
1.00 · 16.7%
Ni
4.00 · 66.7%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4350
eV/atom
Formation energy
0.1773
eV/atom
Corrected total energy
-39.9526
eV
Raw total energy
-39.9526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8657
Total magnetisation
2.6568
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

La3Ni4 Ni7W2 W

Computed at

2023-03-21 15:46:56.893836

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: agm005465092).

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 agm005465092
data_agm005465092
_cell_length_a     4.99058
_cell_length_b     4.99058
_cell_length_c     4.99058
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       87.88988
_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
  Ni1 Ni 0.86934 0.37689 0.37689 1.00000
  Ni2 Ni 0.37689 0.37689 0.86934 1.00000
  Ni3 Ni 0.37689 0.86934 0.37689 1.00000
  Ni4 Ni 0.37689 0.37689 0.37689 1.00000
  W1 W 0.75000 0.75000 0.75000 1.00000
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