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Ni(Te3Rh)2

Alexandria ALEX

Alex-ID: agm014201246 · Space group: C2/m (#12)

Basic Information

Formula
Ni(Te3Rh)2
Alex-ID
agm014201246
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.52
ų
Cell a
6.6560
Å
Cell b
6.6560
Å
Cell c
8.7246
Å
α angle
85.23
°
β angle
94.77
°
γ angle
145.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(Te3Rh)2
Ni
1.00 · 11.1%
Te
6.00 · 66.7%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.3424
eV/atom
Corrected total energy
-42.4186
eV
Raw total energy
-42.4186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
4.1376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_131_spg2

Decomposition

Ni2Te6Rh Te2Rh

Computed at

2024-12-03 12:25:42

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: agm014201246).

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 agm014201246
data_agm014201246
_cell_length_a     6.65601
_cell_length_b     6.65601
_cell_length_c     8.72455
_cell_angle_alpha  85.23488
_cell_angle_beta   94.76512
_cell_angle_gamma  145.42379
_cell_volume       218.51881
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.69433 0.30567 0.63802 1.00000
  Te2 Te 0.30567 0.69433 0.36198 1.00000
  Te3 Te 0.02350 0.97650 0.30269 1.00000
  Te4 Te 0.36575 0.63425 0.97258 1.00000
  Te5 Te 0.97650 0.02350 0.69731 1.00000
  Te6 Te 0.63425 0.36575 0.02742 1.00000
  Rh1 Rh 0.33682 0.66318 0.66871 1.00000
  Rh2 Rh 0.66318 0.33682 0.33129 1.00000
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