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NiTe6Ru

Alexandria ALEX

Alex-ID: agm071353070 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
NiTe6Ru
Alex-ID
agm071353070
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,238.53
ų
Cell a
10.7391
Å
Cell b
10.7391
Å
Cell c
10.7391
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiTe6Ru
Ni
4.00 · 12.5%
Te
24.00 · 75.0%
Ru
4.00 · 12.5%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-0.0756
eV/atom
Corrected total energy
-138.0574
eV
Raw total energy
-138.0574
eV

Electronic Structure

Indirect band gap
0.4923
eV
Direct band gap
0.5161
eV
DOS at Fermi level
-1.4606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

Te2Ru NiTe2 Te

Computed at

2024-09-10 08:53:00.406894

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: agm071353070).

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 agm071353070
data_agm071353070
_cell_length_a     10.73912
_cell_length_b     10.73912
_cell_length_c     10.73912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1238.52910
_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 0.62500 0.62500 0.62500 1.00000
  Ni2 Ni 0.87500 0.37500 0.12500 1.00000
  Ni3 Ni 0.37500 0.12500 0.87500 1.00000
  Ni4 Ni 0.12500 0.87500 0.37500 1.00000
  Te1 Te 0.83304 0.60736 0.13053 1.00000
  Te2 Te 0.66696 0.39264 0.63053 1.00000
  Te3 Te 0.16696 0.10736 0.36947 1.00000
  Te4 Te 0.33304 0.89264 0.86947 1.00000
  Te5 Te 0.13053 0.83304 0.60736 1.00000
  Te6 Te 0.63053 0.66696 0.39264 1.00000
  Te7 Te 0.36947 0.16696 0.10736 1.00000
  Te8 Te 0.86947 0.33304 0.89264 1.00000
  Te9 Te 0.60736 0.13053 0.83304 1.00000
  Te10 Te 0.39264 0.63053 0.66696 1.00000
  Te11 Te 0.10736 0.36947 0.16696 1.00000
  Te12 Te 0.89264 0.86947 0.33304 1.00000
  Te13 Te 0.85736 0.58304 0.61947 1.00000
  Te14 Te 0.64264 0.41696 0.11947 1.00000
  Te15 Te 0.35736 0.91696 0.38053 1.00000
  Te16 Te 0.14264 0.08304 0.88053 1.00000
  Te17 Te 0.08304 0.88053 0.14264 1.00000
  Te18 Te 0.91696 0.38053 0.35736 1.00000
  Te19 Te 0.41696 0.11947 0.64264 1.00000
  Te20 Te 0.58304 0.61947 0.85736 1.00000
  Te21 Te 0.38053 0.35736 0.91696 1.00000
  Te22 Te 0.88053 0.14264 0.08304 1.00000
  Te23 Te 0.61947 0.85736 0.58304 1.00000
  Te24 Te 0.11947 0.64264 0.41696 1.00000
  Ru1 Ru 0.12500 0.12500 0.12500 1.00000
  Ru2 Ru 0.37500 0.87500 0.62500 1.00000
  Ru3 Ru 0.87500 0.62500 0.37500 1.00000
  Ru4 Ru 0.62500 0.37500 0.87500 1.00000
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