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Dy(YBi)3

Alexandria ALEX

Alex-ID: agm003546397 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Dy(YBi)3
Alex-ID
agm003546397
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
452.86
ų
Cell a
9.1154
Å
Cell b
9.1154
Å
Cell c
8.2039
Å
α angle
56.25
°
β angle
56.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(YBi)3
Dy
2.00 · 14.3%
Y
6.00 · 42.9%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1107
eV/atom
Formation energy
-0.6862
eV/atom
Corrected total energy
-80.8783
eV
Raw total energy
-80.8783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9201
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

DyY3Bi4 Y5Bi3 Dy2(YBi)3

Computed at

2022-04-04 11:30:48.825086

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: agm003546397).

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 agm003546397
data_agm003546397
_cell_length_a     9.11538
_cell_length_b     9.11538
_cell_length_c     8.20389
_cell_angle_alpha  56.25124
_cell_angle_beta   56.25124
_cell_angle_gamma  60.00000
_cell_volume       452.86222
_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 0.33340 0.33340 0.99980 1.00000
  Dy2 Dy 0.66660 0.66660 0.00020 1.00000
  Y1 Y 0.33861 0.82462 0.75367 1.00000
  Y2 Y 0.82462 0.08311 0.75367 1.00000
  Y3 Y 0.08311 0.33861 0.75367 1.00000
  Y4 Y 0.91689 0.66139 0.24633 1.00000
  Y5 Y 0.17538 0.91689 0.24633 1.00000
  Y6 Y 0.66139 0.17538 0.24633 1.00000
  Bi1 Bi 0.30519 0.52476 0.25236 1.00000
  Bi2 Bi 0.91769 0.30519 0.25236 1.00000
  Bi3 Bi 0.52476 0.91769 0.25236 1.00000
  Bi4 Bi 0.47524 0.08231 0.74764 1.00000
  Bi5 Bi 0.08231 0.69481 0.74764 1.00000
  Bi6 Bi 0.69481 0.47524 0.74764 1.00000
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