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Rh2WBr

Alexandria ALEX

Alex-ID: agm002804569 · Space group: I-42d (#122)

Basic Information

Formula
Rh2WBr
Alex-ID
agm002804569
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
178.20
ų
Cell a
6.2600
Å
Cell b
6.2600
Å
Cell c
6.3461
Å
α angle
60.45
°
β angle
60.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh2WBr
Rh
4.00 · 50.0%
Br
2.00 · 25.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0211
eV/atom
Formation energy
0.6816
eV/atom
Corrected total energy
-53.2051
eV
Raw total energy
-53.2051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
6.9452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

Rh3W WBr2 RhBr3

Computed at

2016-12-20 04:38:32

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: agm002804569).

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 agm002804569
data_agm002804569
_cell_length_a     6.26002
_cell_length_b     6.26002
_cell_length_c     6.34605
_cell_angle_alpha  60.44745
_cell_angle_beta   60.44745
_cell_angle_gamma  90.00000
_cell_volume       178.20118
_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 0.64995 0.12500 0.25000 1.00000
  Rh2 Rh 0.10005 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.35005 0.75000 1.00000
  Rh4 Rh 0.87500 0.89995 0.75000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.75000 0.25000 0.50000 1.00000
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