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Sr(FeBr3)2

Alexandria ALEX

Alex-ID: agm097575445 · Space group: P1 (#1)

Basic Information

Formula
Sr(FeBr3)2
Alex-ID
agm097575445
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
414.13
ų
Cell a
5.9548
Å
Cell b
6.0162
Å
Cell c
11.5797
Å
α angle
90.49
°
β angle
86.66
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(FeBr3)2
Sr
1.00 · 11.1%
Fe
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2160
eV/atom
Formation energy
-0.8120
eV/atom
Corrected total energy
-35.9601
eV
Raw total energy
-35.9601
eV

Electronic Structure

Indirect band gap
0.0051
eV
Direct band gap
0.0554
eV
DOS at Fermi level
3.9159
Total magnetisation
7.8943
μB

Additional Information

Prototype ID

AB2C6_6248_spg6

Decomposition

FeBr2 SrBr2

Computed at

2025-04-06 22:08:35

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: agm097575445).

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 agm097575445
data_agm097575445
_cell_length_a     5.95485
_cell_length_b     6.01619
_cell_length_c     11.57974
_cell_angle_alpha  90.49203
_cell_angle_beta   86.65821
_cell_angle_gamma  89.93111
_cell_volume       414.12875
_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 0.49931 0.34590 0.24912 1.00000
  Fe1 Fe 0.65158 0.30577 0.81045 1.00000
  Fe2 Fe 0.34300 0.29829 0.68366 1.00000
  Br1 Br 0.46857 0.45862 0.97303 1.00000
  Br2 Br 0.53968 0.45346 0.52773 1.00000
  Br3 Br 0.99930 0.34190 0.24867 1.00000
  Br4 Br 0.00204 0.49227 0.75160 1.00000
  Br5 Br 0.49722 0.84790 0.25648 1.00000
  Br6 Br 0.49930 0.95589 0.74926 1.00000
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