Sr(BBr4)2

Alexandria ALEX

Alex-ID: agm005960993 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Sr(BBr4)2

Alex-ID

agm005960993

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

825.28

Å³

Cell a

10.1718

Cell b

10.6664

Cell c

10.8608

α angle

56.01

β angle

62.08

γ angle

61.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr(BBr4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.0236

eV/atom

Formation energy

-0.9170

eV/atom

Corrected total energy

-77.0295

Raw total energy

-77.0295

Electronic Structure

Indirect band gap

4.3665

Direct band gap

4.4047

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8_974_spg15

Decomposition

BBr3 SrBr2

Computed at

2023-09-25 01:01:45

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: agm005960993).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005960993
data_agm005960993
_cell_length_a     10.17184
_cell_length_b     10.66636
_cell_length_c     10.86084
_cell_angle_alpha  56.01359
_cell_angle_beta   62.07727
_cell_angle_gamma  61.52218
_cell_volume       825.28477
_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 0.03207 0.75000 0.25000 1.00000
  Sr2 Sr 0.96793 0.25000 0.75000 1.00000
  B1 B 0.85761 0.86677 0.93291 1.00000
  B2 B 0.34271 0.36677 0.43291 1.00000
  B3 B 0.65729 0.63323 0.56709 1.00000
  B4 B 0.14239 0.13323 0.06709 1.00000
  Br1 Br 0.46539 0.72087 0.50908 1.00000
  Br2 Br 0.08967 0.98192 0.29744 1.00000
  Br3 Br 0.78198 0.99994 0.05452 1.00000
  Br4 Br 0.26581 0.19294 0.48340 1.00000
  Br5 Br 0.21802 0.00006 0.94548 1.00000
  Br6 Br 0.94215 0.30706 0.01660 1.00000
  Br7 Br 0.73419 0.80706 0.51660 1.00000
  Br8 Br 0.16357 0.49994 0.55452 1.00000
  Br9 Br 0.05785 0.69294 0.98340 1.00000
  Br10 Br 0.69534 0.77913 0.99092 1.00000
  Br11 Br 0.63097 0.48192 0.79744 1.00000
  Br12 Br 0.36903 0.51808 0.20256 1.00000
  Br13 Br 0.30466 0.22087 0.00908 1.00000
  Br14 Br 0.83643 0.50006 0.44548 1.00000
  Br15 Br 0.53461 0.27913 0.49092 1.00000
  Br16 Br 0.91033 0.01808 0.70256 1.00000

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