Navigation

HEAS Data Platform · Materials Science Database

Ac12NiRh5

Alexandria ALEX

Alex-ID: agm067712062 · Space group: C2/m (#12)

Basic Information

Formula
Ac12NiRh5
Alex-ID
agm067712062
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
677.34
ų
Cell a
7.5312
Å
Cell b
7.5312
Å
Cell c
14.0177
Å
α angle
84.79
°
β angle
95.21
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12NiRh5
Ac
12.00 · 66.7%
Ni
1.00 · 5.6%
Rh
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.4884
eV/atom
Corrected total energy
-100.6328
eV
Raw total energy
-100.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_35_spg12

Decomposition

Ac2Ni Ac2Rh

Computed at

2024-12-28 07:17:49

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: agm067712062).

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 agm067712062
data_agm067712062
_cell_length_a     7.53116
_cell_length_b     7.53116
_cell_length_c     14.01768
_cell_angle_alpha  84.79077
_cell_angle_beta   95.20923
_cell_angle_gamma  60.03375
_cell_volume       677.33740
_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
  Ac1 Ac 0.79446 0.20554 0.88405 1.00000
  Ac2 Ac 0.20554 0.79446 0.11595 1.00000
  Ac3 Ac 0.62903 0.37097 0.38440 1.00000
  Ac4 Ac 0.37097 0.62903 0.61560 1.00000
  Ac5 Ac 0.96089 0.70695 0.38445 1.00000
  Ac6 Ac 0.70695 0.96089 0.61555 1.00000
  Ac7 Ac 0.29305 0.03911 0.38445 1.00000
  Ac8 Ac 0.03911 0.29305 0.61555 1.00000
  Ac9 Ac 0.87256 0.46044 0.11583 1.00000
  Ac10 Ac 0.53956 0.12744 0.11583 1.00000
  Ac11 Ac 0.46044 0.87256 0.88417 1.00000
  Ac12 Ac 0.12744 0.53956 0.88417 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.83328 0.83328 0.00000 1.00000
  Rh3 Rh 0.16672 0.16672 0.00000 1.00000
  Rh4 Rh 0.33334 0.33334 0.50000 1.00000
  Rh5 Rh 0.66666 0.66666 0.50000 1.00000
Get direct link