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Sr2Rh2Br

Alexandria ALEX

Alex-ID: agm005409867 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Rh2Br
Alex-ID
agm005409867
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.46
ų
Cell a
9.3527
Å
Cell b
9.3527
Å
Cell c
9.3527
Å
α angle
156.26
°
β angle
156.26
°
γ angle
33.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Rh2Br
Sr
2.00 · 40.0%
Rh
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2745
eV/atom
Formation energy
-0.5736
eV/atom
Corrected total energy
-22.6230
eV
Raw total energy
-22.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1218
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2_12_spg139

Decomposition

Sr2Rh2Br

Computed at

2023-03-17 11:06:17.907592

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: agm005409867).

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 agm005409867
data_agm005409867
_cell_length_a     9.35270
_cell_length_b     9.35270
_cell_length_c     9.35270
_cell_angle_alpha  156.26086
_cell_angle_beta   156.26086
_cell_angle_gamma  33.82151
_cell_volume       132.45761
_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 0.62323 0.62323 0.00000 1.00000
  Sr2 Sr 0.37677 0.37677 0.00000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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