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TcNiSe

Alexandria ALEX

Alex-ID: agm003965582 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
TcNiSe
Alex-ID
agm003965582
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
41.72
ų
Cell a
4.9403
Å
Cell b
4.9403
Å
Cell c
4.9403
Å
α angle
143.85
°
β angle
143.85
°
γ angle
52.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNiSe
Ni
1.00 · 33.3%
Se
1.00 · 33.3%
Tc
1.00 · 33.3%

Energy & Stability

Energy above hull
0.4874
eV/atom
Formation energy
0.2085
eV/atom
Corrected total energy
-19.0150
eV
Raw total energy
-19.0150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
4.1177
Total magnetisation
0.4011
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

Tc3Ni Ni TcSe2

Computed at

2023-03-15 19:53:28.537543

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: agm003965582).

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 agm003965582
data_agm003965582
_cell_length_a     4.94028
_cell_length_b     4.94028
_cell_length_c     4.94028
_cell_angle_alpha  143.85005
_cell_angle_beta   143.85005
_cell_angle_gamma  52.05158
_cell_volume       41.71914
_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 0.99366 0.99366 0.00000 1.00000
  Se1 Se 0.33382 0.33382 1.00000 1.00000
  Tc1 Tc 0.67253 0.67253 0.00000 1.00000
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