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BaSr3Fe2(MoO6)2

Alexandria ALEX

Alex-ID: agm011024774 · Space group: P1 (#1)

Basic Information

Formula
BaSr3Fe2(MoO6)2
Alex-ID
agm011024774
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.60
ų
Cell a
5.6732
Å
Cell b
5.6910
Å
Cell c
8.1038
Å
α angle
90.01
°
β angle
90.00
°
γ angle
91.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Fe2(MoO6)2
Ba
1.00 · 5.0%
Sr
3.00 · 15.0%
Fe
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.6026
eV/atom
Corrected total energy
-157.1303
eV
Raw total energy
-136.1748
eV

Electronic Structure

Indirect band gap
0.5790
eV
Direct band gap
0.5914
eV
DOS at Fermi level
-0.0854
Total magnetisation
12.0002
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba2FeMoO6 Sr2FeMoO6

Computed at

2024-05-04 17:04:01.473424

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: agm011024774).

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 agm011024774
data_agm011024774
_cell_length_a     5.67323
_cell_length_b     5.69100
_cell_length_c     8.10380
_cell_angle_alpha  90.01163
_cell_angle_beta   90.00001
_cell_angle_gamma  91.04795
_cell_volume       261.59872
_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 0.49562 0.99799 0.24988 1.00000
  Sr1 Sr 0.00616 0.50431 0.74994 1.00000
  Sr2 Sr 0.50865 0.00308 0.75036 1.00000
  Sr3 Sr 0.99257 0.49906 0.25031 1.00000
  Fe1 Fe 0.00015 0.00061 0.99810 1.00000
  Fe2 Fe 0.49955 0.50055 0.50203 1.00000
  Mo1 Mo 0.49892 0.50085 0.99720 1.00000
  Mo2 Mo 0.00070 0.99949 0.50290 1.00000
  O1 O 0.99268 0.03888 0.25018 1.00000
  O2 O 0.48365 0.54001 0.74844 1.00000
  O3 O 0.01279 0.96237 0.75153 1.00000
  O4 O 0.51732 0.47690 0.24979 1.00000
  O5 O 0.25600 0.22896 0.51658 1.00000
  O6 O 0.22997 0.73029 0.02106 1.00000
  O7 O 0.74636 0.76794 0.49448 1.00000
  O8 O 0.76323 0.26106 0.97250 1.00000
  O9 O 0.76194 0.26271 0.52698 1.00000
  O10 O 0.73285 0.75213 0.00529 1.00000
  O11 O 0.23003 0.72907 0.47911 1.00000
  O12 O 0.27085 0.24374 0.98334 1.00000
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