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Dy3Bi4Rh3

Alexandria ALEX

Alex-ID: agm005682806 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Dy3Bi4Rh3
Alex-ID
agm005682806
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
489.97
ų
Cell a
8.6020
Å
Cell b
8.6020
Å
Cell c
8.6020
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Bi4Rh3
Dy
6.00 · 30.0%
Bi
8.00 · 40.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.6207
eV/atom
Corrected total energy
-115.1930
eV
Raw total energy
-115.1930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

DyBiRh DyBi Bi2Rh

Computed at

2023-06-29 08:59:57.819096

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: agm005682806).

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 agm005682806
data_agm005682806
_cell_length_a     8.60197
_cell_length_b     8.60197
_cell_length_c     8.60197
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       489.97225
_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 0.62500 0.75000 0.87500 1.00000
  Dy2 Dy 0.87500 0.25000 0.62500 1.00000
  Dy3 Dy 0.12500 0.37500 0.25000 1.00000
  Dy4 Dy 0.37500 0.12500 0.75000 1.00000
  Dy5 Dy 0.25000 0.87500 0.12500 1.00000
  Dy6 Dy 0.75000 0.62500 0.37500 1.00000
  Bi1 Bi 0.00000 0.00000 0.34112 1.00000
  Bi2 Bi 0.50000 0.34112 0.50000 1.00000
  Bi3 Bi 0.65888 0.15888 0.15888 1.00000
  Bi4 Bi 0.00000 0.00000 0.84112 1.00000
  Bi5 Bi 0.84112 0.50000 0.00000 1.00000
  Bi6 Bi 0.50000 0.84112 0.50000 1.00000
  Bi7 Bi 0.34112 0.50000 0.00000 1.00000
  Bi8 Bi 0.15888 0.65888 0.65888 1.00000
  Rh1 Rh 0.12500 0.75000 0.37500 1.00000
  Rh2 Rh 0.37500 0.25000 0.12500 1.00000
  Rh3 Rh 0.62500 0.87500 0.25000 1.00000
  Rh4 Rh 0.87500 0.62500 0.75000 1.00000
  Rh5 Rh 0.25000 0.37500 0.62500 1.00000
  Rh6 Rh 0.75000 0.12500 0.87500 1.00000
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