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KSrNb

Alexandria ALEX

Alex-ID: agm003087134 · Space group: P1 (#1)

Basic Information

Formula
KSrNb
Alex-ID
agm003087134
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.11
ų
Cell a
6.4720
Å
Cell b
9.9525
Å
Cell c
4.4511
Å
α angle
89.73
°
β angle
108.87
°
γ angle
76.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrNb
Sr
2.00 · 33.3%
Nb
2.00 · 33.3%
K
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7040
eV/atom
Formation energy
0.7040
eV/atom
Corrected total energy
-21.4988
eV
Raw total energy
-21.4988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
4.9983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_789_spg8

Decomposition

K Sr Nb

Computed at

2015-04-07 09:19:36

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: agm003087134).

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 agm003087134
data_agm003087134
_cell_length_a     6.47195
_cell_length_b     9.95251
_cell_length_c     4.45106
_cell_angle_alpha  89.73477
_cell_angle_beta   108.86515
_cell_angle_gamma  76.74953
_cell_volume       263.11210
_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 0.85330 0.65178 0.64172 1.00000
  Sr2 Sr 0.23706 0.84670 0.32739 1.00000
  Nb1 Nb 0.45041 0.54956 0.94997 1.00000
  Nb2 Nb 0.33499 0.49516 0.35326 1.00000
  K1 K 0.96572 0.28652 0.66189 1.00000
  K2 K 0.56994 0.12794 0.98517 1.00000
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