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Dy7Y12Bi

Alexandria ALEX

Alex-ID: agm005805666 · Space group: R-3 (#148)

Basic Information

Formula
Dy7Y12Bi
Alex-ID
agm005805666
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
653.93
ų
Cell a
8.6887
Å
Cell b
8.6887
Å
Cell c
8.6887
Å
α angle
87.37
°
β angle
87.37
°
γ angle
87.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Y12Bi
Dy
7.00 · 35.0%
Y
12.00 · 60.0%
Bi
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2321
eV/atom
Formation energy
0.1312
eV/atom
Corrected total energy
-111.0401
eV
Raw total energy
-111.0401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.5462
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Dy5Y DyY5 Y5Bi3

Computed at

2023-07-20 22:04:27.766768

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: agm005805666).

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 agm005805666
data_agm005805666
_cell_length_a     8.68869
_cell_length_b     8.68869
_cell_length_c     8.68869
_cell_angle_alpha  87.37040
_cell_angle_beta   87.37040
_cell_angle_gamma  87.37041
_cell_volume       653.92768
_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 0.85231 0.60841 0.92773 1.00000
  Dy2 Dy 0.39159 0.07227 0.14769 1.00000
  Dy3 Dy 0.07227 0.14769 0.39159 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.92773 0.85231 0.60841 1.00000
  Dy6 Dy 0.60841 0.92773 0.85231 1.00000
  Dy7 Dy 0.14769 0.39159 0.07227 1.00000
  Y1 Y 0.86456 0.25537 0.73908 1.00000
  Y2 Y 0.74463 0.26092 0.13544 1.00000
  Y3 Y 0.61464 0.14081 0.49988 1.00000
  Y4 Y 0.85919 0.50012 0.38536 1.00000
  Y5 Y 0.26092 0.13544 0.74463 1.00000
  Y6 Y 0.50012 0.38536 0.85919 1.00000
  Y7 Y 0.49988 0.61464 0.14081 1.00000
  Y8 Y 0.73908 0.86456 0.25537 1.00000
  Y9 Y 0.14081 0.49988 0.61464 1.00000
  Y10 Y 0.38536 0.85919 0.50012 1.00000
  Y11 Y 0.25537 0.73908 0.86456 1.00000
  Y12 Y 0.13544 0.74463 0.26092 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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