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Ni2Te3Se

Alexandria ALEX

Alex-ID: agm005697771 · Space group: C2/m (#12)

Basic Information

Formula
Ni2Te3Se
Alex-ID
agm005697771
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.65
ų
Cell a
3.8087
Å
Cell b
6.5338
Å
Cell c
11.3171
Å
α angle
91.65
°
β angle
80.31
°
γ angle
73.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Te3Se
Ni
4.00 · 33.3%
Te
6.00 · 50.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.2225
eV/atom
Corrected total energy
-51.6372
eV
Raw total energy
-51.6372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
6.7105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

Ni5(Te4Se)2 NiSe2

Computed at

2023-08-23 06:24:41.596564

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: agm005697771).

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 agm005697771
data_agm005697771
_cell_length_a     3.80868
_cell_length_b     6.53383
_cell_length_c     11.31706
_cell_angle_alpha  91.64779
_cell_angle_beta   80.31264
_cell_angle_gamma  73.05470
_cell_volume       264.65419
_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 0.25126 0.62803 0.86945 1.00000
  Ni2 Ni 0.74874 0.37197 0.13055 1.00000
  Ni3 Ni 0.75002 0.87324 0.62673 1.00000
  Ni4 Ni 0.24998 0.12676 0.37327 1.00000
  Te1 Te 0.11984 0.98627 0.77406 1.00000
  Te2 Te 0.88016 0.01373 0.22594 1.00000
  Te3 Te 0.37375 0.27605 0.97646 1.00000
  Te4 Te 0.62625 0.72395 0.02354 1.00000
  Te5 Te 0.62352 0.22910 0.52385 1.00000
  Te6 Te 0.37648 0.77090 0.47615 1.00000
  Se1 Se 0.86023 0.54718 0.73235 1.00000
  Se2 Se 0.13977 0.45282 0.26765 1.00000
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