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SrNb5

Alexandria ALEX

Alex-ID: agm008208751 · Space group: R32 (#155)

Basic Information

Formula
SrNb5
Alex-ID
agm008208751
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
123.05
ų
Cell a
6.1726
Å
Cell b
6.1726
Å
Cell c
6.1726
Å
α angle
49.01
°
β angle
49.01
°
γ angle
49.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNb5
Sr
1.00 · 16.7%
Nb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.7527
eV/atom
Formation energy
0.7527
eV/atom
Corrected total energy
-47.5220
eV
Raw total energy
-47.5220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

Nb Sr

Computed at

2024-06-27 18:28:08.269502

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: agm008208751).

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 agm008208751
data_agm008208751
_cell_length_a     6.17256
_cell_length_b     6.17256
_cell_length_c     6.17256
_cell_angle_alpha  49.01306
_cell_angle_beta   49.01306
_cell_angle_gamma  49.01306
_cell_volume       123.04658
_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 0.68156 0.31844 0.00000 1.00000
  Nb2 Nb 0.31844 0.00000 0.68156 1.00000
  Nb3 Nb 0.00000 0.68156 0.31844 1.00000
  Nb4 Nb 0.83428 0.83428 0.83428 1.00000
  Nb5 Nb 0.16572 0.16572 0.16572 1.00000
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