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DyRhBr

Alexandria ALEX

Alex-ID: agm005698855 · Space group: R-3m (#166)

Basic Information

Formula
DyRhBr
Alex-ID
agm005698855
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.88
ų
Cell a
4.2588
Å
Cell b
4.2588
Å
Cell c
10.9047
Å
α angle
78.74
°
β angle
78.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyRhBr
Dy
2.00 · 33.3%
Rh
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-1.2120
eV/atom
Corrected total energy
-34.5283
eV
Raw total energy
-34.5283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4237
eV
DOS at Fermi level
1.5462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

DyRh2 DyRh DyBr3

Computed at

2023-06-17 01:15:45.942077

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: agm005698855).

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 agm005698855
data_agm005698855
_cell_length_a     4.25883
_cell_length_b     4.25883
_cell_length_c     10.90472
_cell_angle_alpha  78.73928
_cell_angle_beta   78.73928
_cell_angle_gamma  60.00000
_cell_volume       166.87600
_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
  Dy1 Dy 0.44399 0.44399 0.66803 1.00000
  Dy2 Dy 0.55601 0.55601 0.33197 1.00000
  Rh1 Rh 0.16517 0.16517 0.50450 1.00000
  Rh2 Rh 0.83483 0.83483 0.49550 1.00000
  Br1 Br 0.72161 0.72161 0.83518 1.00000
  Br2 Br 0.27839 0.27839 0.16482 1.00000
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