Navigation

HEAS Data Platform · Materials Science Database

Ni2Rh2W

Alexandria ALEX

Alex-ID: agm005877640 · Space group: C2/m (#12)

Basic Information

Formula
Ni2Rh2W
Alex-ID
agm005877640
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
68.33
ų
Cell a
4.5078
Å
Cell b
6.0475
Å
Cell c
2.7086
Å
α angle
89.97
°
β angle
107.49
°
γ angle
103.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Rh2W
Ni
2.00 · 40.0%
Rh
2.00 · 40.0%
W
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2112
eV/atom
Formation energy
0.0226
eV/atom
Corrected total energy
-39.1109
eV
Raw total energy
-39.1109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
5.0455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_452_spg12

Decomposition

NiRh2W Ni

Computed at

2023-08-04 00:46:50.546509

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: agm005877640).

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 agm005877640
data_agm005877640
_cell_length_a     4.50779
_cell_length_b     6.04745
_cell_length_c     2.70859
_cell_angle_alpha  89.97230
_cell_angle_beta   107.49445
_cell_angle_gamma  103.36227
_cell_volume       68.32646
_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 0.39708 0.82411 0.69913 1.00000
  Ni2 Ni 0.60292 0.17589 0.30087 1.00000
  Rh1 Rh 0.77521 0.61476 0.38757 1.00000
  Rh2 Rh 0.22479 0.38524 0.61243 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
Get direct link