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Nb2SeS2

Alexandria ALEX

Alex-ID: agm003395461 · Space group: I4_1md (#109)

Basic Information

Formula
Nb2SeS2
Alex-ID
agm003395461
Elements
3
Sites
10
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
211.98
ų
Cell a
6.5846
Å
Cell b
6.5846
Å
Cell c
6.7515
Å
α angle
119.19
°
β angle
119.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2SeS2
Nb
4.00 · 40.0%
Se
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4313
eV/atom
Formation energy
-0.8740
eV/atom
Corrected total energy
-72.5105
eV
Raw total energy
-69.8567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
9.2685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1923_spg109

Decomposition

Nb3S5 Nb7Se12 Nb3S4

Computed at

2022-02-12 01:03:43.212630

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: agm003395461).

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 agm003395461
data_agm003395461
_cell_length_a     6.58457
_cell_length_b     6.58457
_cell_length_c     6.75149
_cell_angle_alpha  119.18544
_cell_angle_beta   119.18544
_cell_angle_gamma  90.00000
_cell_volume       211.97903
_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
  Nb1 Nb 0.42256 0.66464 0.84512 1.00000
  Nb2 Nb 0.43048 0.17256 0.34512 1.00000
  Nb3 Nb 0.91464 0.17256 0.34512 1.00000
  Nb4 Nb 0.42256 0.18048 0.84512 1.00000
  Se1 Se 0.98133 0.98133 0.96266 1.00000
  Se2 Se 0.23133 0.73133 0.46266 1.00000
  S1 S 0.67710 0.90578 0.35420 1.00000
  S2 S 0.69842 0.42710 0.85420 1.00000
  S3 S 0.15578 0.42710 0.85420 1.00000
  S4 S 0.67710 0.44842 0.35420 1.00000
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