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CdRh2Br

Alexandria ALEX

Alex-ID: agm002804552 · Space group: I-42d (#122)

Basic Information

Formula
CdRh2Br
Alex-ID
agm002804552
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
160.01
ų
Cell a
4.3427
Å
Cell b
4.3427
Å
Cell c
9.0232
Å
α angle
76.08
°
β angle
76.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdRh2Br
Rh
4.00 · 50.0%
Br
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8277
eV/atom
Formation energy
0.4781
eV/atom
Corrected total energy
-30.7740
eV
Raw total energy
-30.7740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Cd2Rh Rh CdBr2

Computed at

2016-12-20 05:11:55

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: agm002804552).

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 agm002804552
data_agm002804552
_cell_length_a     4.34267
_cell_length_b     4.34267
_cell_length_c     9.02322
_cell_angle_alpha  76.07576
_cell_angle_beta   76.07576
_cell_angle_gamma  90.00000
_cell_volume       160.01023
_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
  Rh1 Rh 0.56179 0.12500 0.25000 1.00000
  Rh2 Rh 0.18821 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.43821 0.75000 1.00000
  Rh4 Rh 0.87500 0.81179 0.75000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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