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Ni2TeSe

Alexandria ALEX

Alex-ID: agm005706249 · Space group: Cm (#8)

Basic Information

Formula
Ni2TeSe
Alex-ID
agm005706249
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
164.80
ų
Cell a
4.0435
Å
Cell b
6.6339
Å
Cell c
8.0501
Å
α angle
53.52
°
β angle
75.52
°
γ angle
90.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2TeSe
Ni
4.00 · 50.0%
Te
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-37.8574
eV
Raw total energy
-37.8574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
5.5538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1540_spg8

Decomposition

Ni9Te16 Ni3Se4 Ni3Se2

Computed at

2023-07-13 02:20:30.607458

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: agm005706249).

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 agm005706249
data_agm005706249
_cell_length_a     4.04348
_cell_length_b     6.63387
_cell_length_c     8.05006
_cell_angle_alpha  53.52193
_cell_angle_beta   75.51921
_cell_angle_gamma  90.29972
_cell_volume       164.79665
_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 0.22748 0.41578 0.31612 1.00000
  Ni2 Ni 0.48725 0.18766 0.80838 1.00000
  Ni3 Ni 0.02450 0.02817 0.73110 1.00000
  Ni4 Ni 0.73646 0.97551 0.30862 1.00000
  Te1 Te 0.42946 0.74027 0.91709 1.00000
  Te2 Te 0.68135 0.54124 0.41164 1.00000
  Se1 Se 0.17028 0.00058 0.44107 1.00000
  Se2 Se 0.92231 0.20637 0.93878 1.00000
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