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Cr2NiTe

Alexandria ALEX

Alex-ID: agm002819829 · Space group: I-42d (#122)

Basic Information

Formula
Cr2NiTe
Alex-ID
agm002819829
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
121.14
ų
Cell a
3.6194
Å
Cell b
3.6194
Å
Cell c
9.5948
Å
α angle
79.13
°
β angle
79.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2NiTe
Ni
2.00 · 25.0%
Te
2.00 · 25.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6562
eV/atom
Formation energy
0.5542
eV/atom
Corrected total energy
-51.9111
eV
Raw total energy
-51.9111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
5.1176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Cr2Te3 Ni3Te2 Cr

Computed at

2017-01-17 00:05:23

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: agm002819829).

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 agm002819829
data_agm002819829
_cell_length_a     3.61941
_cell_length_b     3.61941
_cell_length_c     9.59481
_cell_angle_alpha  79.12814
_cell_angle_beta   79.12814
_cell_angle_gamma  90.00000
_cell_volume       121.13953
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.55826 0.12500 0.25000 1.00000
  Cr2 Cr 0.19174 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.44174 0.75000 1.00000
  Cr4 Cr 0.87500 0.80826 0.75000 1.00000
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