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BaSr2Nb

Alexandria ALEX

Alex-ID: agm002894591 · Space group: I-42d (#122)

Basic Information

Formula
BaSr2Nb
Alex-ID
agm002894591
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
443.14
ų
Cell a
8.2947
Å
Cell b
8.2947
Å
Cell c
8.7112
Å
α angle
61.57
°
β angle
61.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2Nb
Sr
4.00 · 50.0%
Nb
2.00 · 25.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
1.5280
eV/atom
Formation energy
1.5280
eV/atom
Corrected total energy
-18.5192
eV
Raw total energy
-18.5192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9010
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Ba15Sr Sr Nb

Computed at

2016-12-18 01:28:22

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: agm002894591).

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 agm002894591
data_agm002894591
_cell_length_a     8.29469
_cell_length_b     8.29469
_cell_length_c     8.71118
_cell_angle_alpha  61.56937
_cell_angle_beta   61.56937
_cell_angle_gamma  90.00000
_cell_volume       443.13760
_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 0.38154 0.12500 0.25000 1.00000
  Sr2 Sr 0.36846 0.62500 0.25000 1.00000
  Sr3 Sr 0.37500 0.61846 0.75000 1.00000
  Sr4 Sr 0.87500 0.63154 0.75000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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