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BaSrSbF

Alexandria ALEX

Alex-ID: agm005203237 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
BaSrSbF
Alex-ID
agm005203237
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
262.37
ų
Cell a
5.1590
Å
Cell b
5.1590
Å
Cell c
9.8578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrSbF
Ba
2.00 · 25.0%
Sr
2.00 · 25.0%
Sb
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-2.0834
eV/atom
Corrected total energy
-34.9776
eV
Raw total energy
-34.9776
eV

Electronic Structure

Indirect band gap
0.9185
eV
Direct band gap
1.0165
eV
DOS at Fermi level
-0.0291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Sr5Sb3F Ba5Sb3F SrF2

Computed at

2022-07-10 11:46:19.760400

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: agm005203237).

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 agm005203237
data_agm005203237
_cell_length_a     5.15904
_cell_length_b     5.15904
_cell_length_c     9.85783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.37315
_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
  Ba1 Ba 0.00000 0.50000 0.89791 1.00000
  Ba2 Ba 0.50000 0.00000 0.10209 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.70696 1.00000
  Sb2 Sb 0.00000 0.50000 0.29304 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.00000 0.00000 0.00000 1.00000
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