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DyBiRh4

Alexandria ALEX

Alex-ID: agm013339028 · Space group: Immm (#71)

Basic Information

Formula
DyBiRh4
Alex-ID
agm013339028
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
109.65
ų
Cell a
5.6153
Å
Cell b
5.6153
Å
Cell c
5.6153
Å
α angle
135.75
°
β angle
112.81
°
γ angle
84.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBiRh4
Dy
1.00 · 16.7%
Bi
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
-0.2029
eV/atom
Corrected total energy
-39.1077
eV
Raw total energy
-39.1077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
5.9267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_318_spg97

Decomposition

BiRh DyRh3

Computed at

2024-06-01 11:31:23.906211

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: agm013339028).

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 agm013339028
data_agm013339028
_cell_length_a     5.61526
_cell_length_b     5.61526
_cell_length_c     5.61526
_cell_angle_alpha  135.75091
_cell_angle_beta   112.81466
_cell_angle_gamma  84.02673
_cell_volume       109.64909
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.10717 0.33645 0.77071 1.00000
  Rh2 Rh 0.43426 0.66355 0.77071 1.00000
  Rh3 Rh 0.89283 0.66355 0.22929 1.00000
  Rh4 Rh 0.56574 0.33645 0.22929 1.00000
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