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Ni2(AgRh2)3

Alexandria ALEX

Alex-ID: agm011832525 · Space group: C2/m (#12)

Basic Information

Formula
Ni2(AgRh2)3
Alex-ID
agm011832525
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.00
ų
Cell a
4.7396
Å
Cell b
4.7396
Å
Cell c
12.9930
Å
α angle
89.28
°
β angle
89.28
°
γ angle
33.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2(AgRh2)3
Ni
2.00 · 18.2%
Ag
3.00 · 27.3%
Rh
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2528
eV/atom
Formation energy
0.2528
eV/atom
Corrected total energy
-61.4489
eV
Raw total energy
-61.4489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
17.9469
Total magnetisation
3.9169
μB

Additional Information

Prototype ID

A2B3C6_215_spg12

Decomposition

Ni Ag Rh

Computed at

2024-05-30 10:05:56.957889

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: agm011832525).

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 agm011832525
data_agm011832525
_cell_length_a     4.73962
_cell_length_b     4.73962
_cell_length_c     12.99301
_cell_angle_alpha  89.27523
_cell_angle_beta   89.27523
_cell_angle_gamma  33.71750
_cell_volume       162.00495
_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 0.82393 0.82393 0.27254 1.00000
  Ni2 Ni 0.17607 0.17607 0.72746 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.09305 0.09305 0.36031 1.00000
  Ag3 Ag 0.90695 0.90695 0.63969 1.00000
  Rh1 Rh 0.73282 0.73282 0.89527 1.00000
  Rh2 Rh 0.45911 0.45911 0.81846 1.00000
  Rh3 Rh 0.26718 0.26718 0.10473 1.00000
  Rh4 Rh 0.54089 0.54089 0.18154 1.00000
  Rh5 Rh 0.64084 0.64084 0.54609 1.00000
  Rh6 Rh 0.35916 0.35916 0.45391 1.00000
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