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Ni7(RhW)2

Alexandria ALEX

Alex-ID: agm005572037 · Space group: C2/m (#12)

Basic Information

Formula
Ni7(RhW)2
Alex-ID
agm005572037
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.30
ų
Cell a
5.2258
Å
Cell b
5.6483
Å
Cell c
5.2258
Å
α angle
75.50
°
β angle
89.72
°
γ angle
75.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni7(RhW)2
Ni
7.00 · 63.6%
Rh
2.00 · 18.2%
W
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
0.0919
eV/atom
Corrected total energy
-80.0856
eV
Raw total energy
-80.0856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
12.8558
Total magnetisation
0.3607
μB

Additional Information

Prototype ID

A2B2C7_430_spg12

Decomposition

Ni8W NiRh2W Ni4W

Computed at

2023-06-04 20:56:03.780597

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: agm005572037).

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 agm005572037
data_agm005572037
_cell_length_a     5.22582
_cell_length_b     5.64830
_cell_length_c     5.22582
_cell_angle_alpha  75.49722
_cell_angle_beta   89.71695
_cell_angle_gamma  75.49720
_cell_volume       144.30211
_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 0.89546 0.33981 0.44584 1.00000
  Ni2 Ni 0.55416 0.66018 0.10454 1.00000
  Ni3 Ni 0.10454 0.66018 0.55416 1.00000
  Ni4 Ni 0.44584 0.33981 0.89546 1.00000
  Ni5 Ni 0.00001 0.50003 0.00001 1.00000
  Ni6 Ni 0.24268 0.00763 0.24268 1.00000
  Ni7 Ni 0.75731 0.99237 0.75731 1.00000
  Rh1 Rh 0.76443 1.00000 0.23557 1.00000
  Rh2 Rh 0.23557 1.00000 0.76443 1.00000
  W1 W 0.59737 0.68327 0.59737 1.00000
  W2 W 0.40263 0.31673 0.40263 1.00000
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