Sr(BCl4)2

Alexandria ALEX

Alex-ID: agm005962097 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Sr(BCl4)2

Alex-ID

agm005962097

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

692.44

Å³

Cell a

9.5154

Cell b

10.0056

Cell c

10.2271

α angle

57.42

β angle

62.28

γ angle

61.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr(BCl4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.0350

eV/atom

Formation energy

-1.7805

eV/atom

Corrected total energy

-89.3214

Raw total energy

-89.3214

Electronic Structure

Indirect band gap

5.6040

Direct band gap

5.6303

DOS at Fermi level

0.0000

Total magnetisation

0.2484

μB

Additional Information

Prototype ID

AB2C8_974_spg15

Decomposition

BCl3 SrCl2

Computed at

2023-09-25 01:28:35

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: agm005962097).

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 agm005962097
data_agm005962097
_cell_length_a     9.51543
_cell_length_b     10.00559
_cell_length_c     10.22706
_cell_angle_alpha  57.41741
_cell_angle_beta   62.27631
_cell_angle_gamma  61.60772
_cell_volume       692.43582
_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 0.85800 0.86554 0.93054 1.00000
  B2 B 0.34592 0.36554 0.43054 1.00000
  B3 B 0.65408 0.63446 0.56946 1.00000
  B4 B 0.14200 0.13446 0.06946 1.00000
  Cl1 Cl 0.46655 0.71383 0.51677 1.00000
  Cl2 Cl 0.08445 0.99412 0.28992 1.00000
  Cl3 Cl 0.78507 0.99898 0.04844 1.00000
  Cl4 Cl 0.27142 0.19469 0.48267 1.00000
  Cl5 Cl 0.21493 0.00102 0.95156 1.00000
  Cl6 Cl 0.94878 0.30531 0.01733 1.00000
  Cl7 Cl 0.72858 0.80531 0.51733 1.00000
  Cl8 Cl 0.16751 0.49898 0.54844 1.00000
  Cl9 Cl 0.05122 0.69469 0.98267 1.00000
  Cl10 Cl 0.69715 0.78617 0.98323 1.00000
  Cl11 Cl 0.63151 0.49412 0.78992 1.00000
  Cl12 Cl 0.36849 0.50588 0.21008 1.00000
  Cl13 Cl 0.30285 0.21383 0.01677 1.00000
  Cl14 Cl 0.83249 0.50102 0.45156 1.00000
  Cl15 Cl 0.53345 0.28617 0.48323 1.00000
  Cl16 Cl 0.91555 0.00588 0.71008 1.00000

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