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Cr6NiTe2

Alexandria ALEX

Alex-ID: agm002145254 · Space group: P-62m (#189)

Basic Information

Formula
Cr6NiTe2
Alex-ID
agm002145254
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
130.32
ų
Cell a
3.7962
Å
Cell b
6.2960
Å
Cell c
6.2960
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6NiTe2
Ni
1.00 · 11.1%
Te
2.00 · 22.2%
Cr
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5534
eV/atom
Formation energy
0.4683
eV/atom
Corrected total energy
-65.5929
eV
Raw total energy
-65.5929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Cr2Te3 Ni3Te2 Cr

Computed at

2018-06-04 23:04:17

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: agm002145254).

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 agm002145254
data_agm002145254
_cell_length_a     3.79615
_cell_length_b     6.29603
_cell_length_c     6.29603
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.31909
_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 0.50000 0.66667 0.33333 1.00000
  Te2 Te 0.50000 0.33333 0.66667 1.00000
  Cr1 Cr 0.50000 0.78079 0.78079 1.00000
  Cr2 Cr 0.50000 0.21921 1.00000 1.00000
  Cr3 Cr 0.50000 1.00000 0.21921 1.00000
  Cr4 Cr 0.00000 0.37739 0.37739 1.00000
  Cr5 Cr 0.00000 0.62261 0.00000 1.00000
  Cr6 Cr 0.00000 0.00000 0.62261 1.00000
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