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Tc(Ni3Rh)2

Alexandria ALEX

Alex-ID: agm005654569 · Space group: C2/c (#15)

Basic Information

Formula
Tc(Ni3Rh)2
Alex-ID
agm005654569
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
221.67
ų
Cell a
4.4899
Å
Cell b
12.0694
Å
Cell c
4.4898
Å
α angle
76.09
°
β angle
100.51
°
γ angle
76.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(Ni3Rh)2
Tc
2.00 · 11.1%
Ni
12.00 · 66.7%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
0.1128
eV/atom
Corrected total energy
-117.5134
eV
Raw total energy
-117.5134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
30.7828
Total magnetisation
3.5459
μB

Additional Information

Prototype ID

AB2C6_1735_spg15

Decomposition

TcRh2 Ni

Computed at

2023-07-09 01:06:01.159344

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: agm005654569).

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 agm005654569
data_agm005654569
_cell_length_a     4.48990
_cell_length_b     12.06942
_cell_length_c     4.48979
_cell_angle_alpha  76.08956
_cell_angle_beta   100.50617
_cell_angle_gamma  76.08709
_cell_volume       221.66843
_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
  Tc1 Tc 0.65716 0.74999 0.34287 1.00000
  Tc2 Tc 0.34284 0.25001 0.65713 1.00000
  Ni1 Ni 0.15165 0.47490 0.31192 1.00000
  Ni2 Ni 0.68807 0.02511 0.84836 1.00000
  Ni3 Ni 0.84835 0.52510 0.68808 1.00000
  Ni4 Ni 0.31193 0.97489 0.15164 1.00000
  Ni5 Ni 0.12413 0.08128 0.54411 1.00000
  Ni6 Ni 0.45590 0.41872 0.87588 1.00000
  Ni7 Ni 0.87587 0.91872 0.45589 1.00000
  Ni8 Ni 0.54410 0.58128 0.12412 1.00000
  Ni9 Ni 0.05750 0.83116 0.05905 1.00000
  Ni10 Ni 0.94095 0.66884 0.94248 1.00000
  Ni11 Ni 0.94250 0.16884 0.94095 1.00000
  Ni12 Ni 0.05905 0.33116 0.05752 1.00000
  Rh1 Rh 0.26005 0.64709 0.54125 1.00000
  Rh2 Rh 0.45874 0.85292 0.73997 1.00000
  Rh3 Rh 0.73995 0.35291 0.45875 1.00000
  Rh4 Rh 0.54126 0.14708 0.26003 1.00000
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