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Nb2H3Se4

Alexandria ALEX

Alex-ID: agm073030985 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nb2H3Se4
Alex-ID
agm073030985
Elements
3
Sites
18
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
339.86
ų
Cell a
4.0461
Å
Cell b
4.0461
Å
Cell c
23.9714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2H3Se4
Nb
4.00 · 22.2%
H
6.00 · 33.3%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.9379
eV/atom
Formation energy
0.2397
eV/atom
Corrected total energy
-83.3282
eV
Raw total energy
-83.3282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
6.9471
Total magnetisation
2.3905
μB

Additional Information

Prototype ID

A2B3C4_2754_spg194

Decomposition

NbHSe2 H2

Computed at

2024-10-28 22:59:41

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: agm073030985).

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 agm073030985
data_agm073030985
_cell_length_a     4.04609
_cell_length_b     4.04609
_cell_length_c     23.97136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.85613
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.25000 1.00000
  Nb4 Nb 0.00000 0.00000 0.75000 1.00000
  H1 H 0.22927 0.77073 0.75000 1.00000
  H2 H 0.77073 0.22927 0.25000 1.00000
  H3 H 0.45854 0.22927 0.25000 1.00000
  H4 H 0.54146 0.77073 0.75000 1.00000
  H5 H 0.22927 0.45854 0.75000 1.00000
  H6 H 0.77073 0.54146 0.25000 1.00000
  Se1 Se 0.33333 0.66667 0.44163 1.00000
  Se2 Se 0.66667 0.33333 0.55837 1.00000
  Se3 Se 0.66667 0.33333 0.94163 1.00000
  Se4 Se 0.33333 0.66667 0.05837 1.00000
  Se5 Se 0.33333 0.66667 0.82446 1.00000
  Se6 Se 0.66667 0.33333 0.17554 1.00000
  Se7 Se 0.66667 0.33333 0.32446 1.00000
  Se8 Se 0.33333 0.66667 0.67554 1.00000
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