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Ni4Te3Se

Alexandria ALEX

Alex-ID: agm003556629 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Ni4Te3Se
Alex-ID
agm003556629
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
360.64
ų
Cell a
6.8571
Å
Cell b
6.8300
Å
Cell c
7.7003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Te3Se
Ni
8.00 · 50.0%
Te
6.00 · 37.5%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.1533
eV/atom
Corrected total energy
-74.5555
eV
Raw total energy
-74.5555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0717
eV
DOS at Fermi level
12.7605
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_460_spg31

Decomposition

Ni3Te4 Ni3Te2 Ni3Se2

Computed at

2022-03-22 22:02:37.865816

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: agm003556629).

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 agm003556629
data_agm003556629
_cell_length_a     6.85707
_cell_length_b     6.83003
_cell_length_c     7.70031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.63652
_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 0.96037 0.85112 0.00000 1.00000
  Ni2 Ni 0.74195 0.16377 0.00000 1.00000
  Ni3 Ni 0.96033 0.32305 0.23203 1.00000
  Ni4 Ni 0.46033 0.67695 0.26797 1.00000
  Ni5 Ni 0.24195 0.83623 0.50000 1.00000
  Ni6 Ni 0.46037 0.14888 0.50000 1.00000
  Ni7 Ni 0.46033 0.67695 0.73203 1.00000
  Ni8 Ni 0.96033 0.32305 0.76797 1.00000
  Te1 Te 0.60304 0.82035 0.00000 1.00000
  Te2 Te 0.10005 0.65914 0.24414 1.00000
  Te3 Te 0.60005 0.34086 0.25586 1.00000
  Te4 Te 0.10304 0.17965 0.50000 1.00000
  Te5 Te 0.60005 0.34086 0.74414 1.00000
  Te6 Te 0.10005 0.65914 0.75586 1.00000
  Se1 Se 0.08913 0.15804 0.00000 1.00000
  Se2 Se 0.58913 0.84196 0.50000 1.00000
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