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SrCaBr2

Alexandria ALEX

Alex-ID: agm002811174 · Space group: I-42d (#122)

Basic Information

Formula
SrCaBr2
Alex-ID
agm002811174
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
338.59
ų
Cell a
6.9676
Å
Cell b
6.9676
Å
Cell c
8.5392
Å
α angle
65.92
°
β angle
65.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaBr2
Sr
2.00 · 25.0%
Ca
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3683
eV/atom
Formation energy
-1.2254
eV/atom
Corrected total energy
-23.8778
eV
Raw total energy
-23.8778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1598
Total magnetisation
3.2355
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Ca SrBr2

Computed at

2016-02-22 18:48:44

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: agm002811174).

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 agm002811174
data_agm002811174
_cell_length_a     6.96758
_cell_length_b     6.96758
_cell_length_c     8.53918
_cell_angle_alpha  65.92217
_cell_angle_beta   65.92217
_cell_angle_gamma  90.00000
_cell_volume       338.59350
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.60002 0.12500 0.25000 1.00000
  Br2 Br 0.14998 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.39998 0.75000 1.00000
  Br4 Br 0.87500 0.85002 0.75000 1.00000
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