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SrNb5Se8

Alexandria ALEX

Alex-ID: agm005231834 · Space group: C2/m (#12)

Basic Information

Formula
SrNb5Se8
Alex-ID
agm005231834
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.05
ų
Cell a
9.3666
Å
Cell b
9.3666
Å
Cell c
9.3850
Å
α angle
75.91
°
β angle
75.91
°
γ angle
21.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNb5Se8
Sr
1.00 · 7.1%
Nb
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.9507
eV/atom
Corrected total energy
-93.2730
eV
Raw total energy
-93.2730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5927
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Nb7Se12 Nb3Se4 SrSe

Computed at

2023-05-06 20:38:39.262929

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: agm005231834).

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 agm005231834
data_agm005231834
_cell_length_a     9.36656
_cell_length_b     9.36656
_cell_length_c     9.38504
_cell_angle_alpha  75.90720
_cell_angle_beta   75.90720
_cell_angle_gamma  21.78631
_cell_volume       296.04784
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.64006 0.64006 0.01092 1.00000
  Nb3 Nb 0.35994 0.35994 0.98908 1.00000
  Nb4 Nb 0.71230 0.71230 0.62628 1.00000
  Nb5 Nb 0.28770 0.28770 0.37372 1.00000
  Se1 Se 0.42715 0.42715 0.19341 1.00000
  Se2 Se 0.57285 0.57285 0.80659 1.00000
  Se3 Se 0.92096 0.92096 0.79635 1.00000
  Se4 Se 0.07904 0.07904 0.20365 1.00000
  Se5 Se 0.85371 0.85371 0.50232 1.00000
  Se6 Se 0.14629 0.14629 0.49768 1.00000
  Se7 Se 0.75929 0.75929 0.15923 1.00000
  Se8 Se 0.24071 0.24071 0.84077 1.00000
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