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Be2Rh2Br

Alexandria ALEX

Alex-ID: agm005409383 · Space group: I4/mmm (#139)

Basic Information

Formula
Be2Rh2Br
Alex-ID
agm005409383
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
69.10
ų
Cell a
7.5580
Å
Cell b
7.5580
Å
Cell c
7.5580
Å
α angle
156.41
°
β angle
156.41
°
γ angle
33.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Rh2Br
Be
2.00 · 40.0%
Rh
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7199
eV/atom
Formation energy
0.0469
eV/atom
Corrected total energy
-23.5936
eV
Raw total energy
-23.5936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_12_spg139

Decomposition

BeRh Rh BeBr2

Computed at

2023-03-17 10:22:32.259604

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: agm005409383).

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 agm005409383
data_agm005409383
_cell_length_a     7.55802
_cell_length_b     7.55802
_cell_length_c     7.55802
_cell_angle_alpha  156.40545
_cell_angle_beta   156.40545
_cell_angle_gamma  33.61239
_cell_volume       69.10332
_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
  Be1 Be 0.25000 0.75000 0.50000 1.00000
  Be2 Be 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.63279 0.63279 0.00000 1.00000
  Rh2 Rh 0.36721 0.36721 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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