Navigation

HEAS Data Platform · Materials Science Database

BaSrSmFeO6

Alexandria ALEX

Alex-ID: agm011461604 · Space group: Pc (#7)

Basic Information

Formula
BaSrSmFeO6
Alex-ID
agm011461604
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
288.18
ų
Cell a
5.8698
Å
Cell b
5.9114
Å
Cell c
10.2327
Å
α angle
54.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrSmFeO6
Ba
2.00 · 10.0%
Sr
2.00 · 10.0%
Sm
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-2.6851
eV/atom
Corrected total energy
-146.7968
eV
Raw total energy
-132.9033
eV

Electronic Structure

Indirect band gap
0.1429
eV
Direct band gap
0.1448
eV
DOS at Fermi level
5.8842
Total magnetisation
6.0402
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ba3SrO8 SmO2 Ba8Fe8O21 Sr2FeO4 Ba6Sm2Fe4O15

Computed at

2024-06-24 11:39:32.635885

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: agm011461604).

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 agm011461604
data_agm011461604
_cell_length_a     5.86980
_cell_length_b     5.91138
_cell_length_c     10.23273
_cell_angle_alpha  54.25484
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.17654
_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 0.25368 0.75032 0.74882 1.00000
  Ba2 Ba 0.74632 0.75032 0.24882 1.00000
  Sr1 Sr 0.23246 0.25531 0.25233 1.00000
  Sr2 Sr 0.76754 0.25531 0.75233 1.00000
  Sm1 Sm 0.25460 0.50104 0.49936 1.00000
  Sm2 Sm 0.74540 0.50104 0.99936 1.00000
  Fe1 Fe 0.24872 0.99975 0.00000 1.00000
  Fe2 Fe 0.75128 0.99975 0.50000 1.00000
  O1 O 0.50491 0.23745 0.47105 1.00000
  O2 O 0.49509 0.23745 0.97105 1.00000
  O3 O 0.98697 0.75233 0.52415 1.00000
  O4 O 0.01303 0.75233 0.02415 1.00000
  O5 O 0.97818 0.25481 0.47625 1.00000
  O6 O 0.02182 0.25481 0.97625 1.00000
  O7 O 0.53924 0.72752 0.52880 1.00000
  O8 O 0.46076 0.72752 0.02880 1.00000
  O9 O 0.75963 0.18983 0.27172 1.00000
  O10 O 0.24037 0.18983 0.77172 1.00000
  O11 O 0.74948 0.83165 0.72751 1.00000
  O12 O 0.25052 0.83165 0.22751 1.00000
Get direct link