Sr2FeSe2(BrO3)2

Alexandria ALEX

Alex-ID: agm010710172 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Sr2FeSe2(BrO3)2

Alex-ID

agm010710172

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

478.88

Å³

Cell a

5.4756

Cell b

6.8095

Cell c

13.8697

α angle

90.00

β angle

112.18

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2FeSe2(BrO3)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0082

eV/atom

Formation energy

-1.9761

eV/atom

Corrected total energy

-155.2151

Raw total energy

-141.3217

Electronic Structure

Indirect band gap

3.7081

Direct band gap

3.7465

DOS at Fermi level

0.0000

Total magnetisation

8.0946

μB

Additional Information

Prototype ID

AB2C2D2E6_2_spg58

Decomposition

Sr3Fe2(SeO3)6 Fe7Se4(BrO2)6 Sr3Se2(BrO3)2 Fe2O3 Se

Computed at

2024-12-06 01:14:02

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: agm010710172).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010710172
data_agm010710172
_cell_length_a     5.47556
_cell_length_b     6.80951
_cell_length_c     13.86972
_cell_angle_alpha  90.00000
_cell_angle_beta   112.17941
_cell_angle_gamma  90.00000
_cell_volume       478.87960
_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 0.68694 0.76038 0.23329 1.00000
  Sr2 Sr 0.31306 0.23962 0.76671 1.00000
  Sr3 Sr 0.31306 0.26038 0.26671 1.00000
  Sr4 Sr 0.68694 0.73962 0.73329 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.58605 0.24711 0.07661 1.00000
  Se2 Se 0.58605 0.25289 0.57661 1.00000
  Se3 Se 0.41395 0.74711 0.42339 1.00000
  Se4 Se 0.41395 0.75289 0.92339 1.00000
  Br1 Br 0.04851 0.83438 0.60859 1.00000
  Br2 Br 0.95149 0.16562 0.39141 1.00000
  Br3 Br 0.95149 0.33438 0.89141 1.00000
  Br4 Br 0.04851 0.66562 0.10859 1.00000
  O1 O 0.89854 0.36053 0.61746 1.00000
  O2 O 0.10146 0.63947 0.38254 1.00000
  O3 O 0.89854 0.13947 0.11746 1.00000
  O4 O 0.10146 0.86053 0.88254 1.00000
  O5 O 0.41297 0.05497 0.10777 1.00000
  O6 O 0.41297 0.44503 0.60777 1.00000
  O7 O 0.58703 0.55497 0.39223 1.00000
  O8 O 0.58703 0.94503 0.89223 1.00000
  O9 O 0.60666 0.09419 0.67470 1.00000
  O10 O 0.39334 0.59419 0.82530 1.00000
  O11 O 0.60666 0.40581 0.17470 1.00000
  O12 O 0.39334 0.90581 0.32530 1.00000

Get direct link