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Ni3W2

Alexandria ALEX

Alex-ID: agm005505799 · Space group: Fdd2 (#43)

Basic Information

Formula
Ni3W2
Alex-ID
agm005505799
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
129.13
ų
Cell a
7.5515
Å
Cell b
6.7726
Å
Cell c
4.8285
Å
α angle
79.29
°
β angle
61.79
°
γ angle
38.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3W2
Ni
6.00 · 60.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2001
eV/atom
Formation energy
0.1131
eV/atom
Corrected total energy
-85.3845
eV
Raw total energy
-85.3845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
10.7546
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Ni7W2 W

Computed at

2023-03-20 11:30:04.486853

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: agm005505799).

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 agm005505799
data_agm005505799
_cell_length_a     7.55152
_cell_length_b     6.77261
_cell_length_c     4.82848
_cell_angle_alpha  79.28764
_cell_angle_beta   61.79036
_cell_angle_gamma  38.92200
_cell_volume       129.13052
_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
  Ni1 Ni 0.32357 0.44686 0.79067 1.00000
  Ni2 Ni 0.43890 0.79067 0.44686 1.00000
  Ni3 Ni 0.80314 0.92643 0.81110 1.00000
  Ni4 Ni 0.45933 0.81110 0.92643 1.00000
  Ni5 Ni 0.99850 0.00150 0.00150 1.00000
  Ni6 Ni 0.24850 0.25150 0.25150 1.00000
  W1 W 0.37066 0.51872 0.24226 1.00000
  W2 W 0.86837 0.24226 0.51872 1.00000
  W3 W 0.73128 0.87934 0.38163 1.00000
  W4 W 0.00774 0.38163 0.87934 1.00000
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