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Dy4Sn(BRh4)3

Alexandria ALEX

Alex-ID: agm004705656 · Space group: Im-3m (#229)

Basic Information

Formula
Dy4Sn(BRh4)3
Alex-ID
agm004705656
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
330.87
ų
Cell a
7.5468
Å
Cell b
7.5468
Å
Cell c
7.5468
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Sn(BRh4)3
Dy
4.00 · 20.0%
Sn
1.00 · 5.0%
B
3.00 · 15.0%
Rh
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-0.5798
eV/atom
Corrected total energy
-142.2640
eV
Raw total energy
-142.2640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3302
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C4D12_9_spg229

Decomposition

Dy3B2Rh9 DySn2Rh3 DyBRh3

Computed at

2022-07-03 10:31:27.722235

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: agm004705656).

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 agm004705656
data_agm004705656
_cell_length_a     7.54676
_cell_length_b     7.54676
_cell_length_c     7.54676
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       330.87214
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.00000 0.50000 1.00000
  B2 B 0.50000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.25000 0.50000 0.75000 1.00000
  Rh2 Rh 0.72114 1.00000 0.72114 1.00000
  Rh3 Rh 0.27886 0.00000 0.27886 1.00000
  Rh4 Rh 0.75000 0.50000 0.25000 1.00000
  Rh5 Rh 0.72114 0.72114 1.00000 1.00000
  Rh6 Rh 0.27886 0.27886 0.00000 1.00000
  Rh7 Rh 0.75000 0.25000 0.50000 1.00000
  Rh8 Rh 0.25000 0.75000 0.50000 1.00000
  Rh9 Rh 0.50000 0.25000 0.75000 1.00000
  Rh10 Rh 1.00000 0.72114 0.72114 1.00000
  Rh11 Rh 0.50000 0.75000 0.25000 1.00000
  Rh12 Rh 0.00000 0.27886 0.27886 1.00000
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