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NiWCl2

Alexandria ALEX

Alex-ID: agm003993604 · Space group: Imm2 (#44)

Basic Information

Formula
NiWCl2
Alex-ID
agm003993604
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
76.89
ų
Cell a
4.3461
Å
Cell b
8.4243
Å
Cell c
8.4356
Å
α angle
159.32
°
β angle
105.20
°
γ angle
89.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiWCl2
Ni
1.00 · 25.0%
W
1.00 · 25.0%
Cl
2.00 · 50.0%

Energy & Stability

Energy above hull
0.4389
eV/atom
Formation energy
-0.4253
eV/atom
Corrected total energy
-22.9460
eV
Raw total energy
-22.9460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3114
eV
DOS at Fermi level
1.7262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6877_spg12

Decomposition

WCl4 Ni7W2 WCl2

Computed at

2023-03-16 00:13:46.778461

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: agm003993604).

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 agm003993604
data_agm003993604
_cell_length_a     4.34615
_cell_length_b     8.42426
_cell_length_c     8.43562
_cell_angle_alpha  159.32253
_cell_angle_beta   105.20472
_cell_angle_gamma  89.27062
_cell_volume       76.89455
_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 0.54695 0.62515 0.34239 1.00000
  W1 W 0.96088 0.62532 0.17322 1.00000
  Cl1 Cl 0.14620 0.12383 0.03712 1.00000
  Cl2 Cl 0.84588 0.12570 0.44727 1.00000
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