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Dy6CuBi2

Alexandria ALEX

Alex-ID: agm003494017 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy6CuBi2
Alex-ID
agm003494017
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
524.65
ų
Cell a
6.4153
Å
Cell b
8.0287
Å
Cell c
10.1861
Å
α angle
90.00
°
β angle
90.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6CuBi2
Dy
12.00 · 66.7%
Cu
2.00 · 11.1%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.3668
eV/atom
Corrected total energy
-85.6903
eV
Raw total energy
-85.6903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7450
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Dy5Bi3 DyCu Dy

Computed at

2022-02-24 11:55:38.126964

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: agm003494017).

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 agm003494017
data_agm003494017
_cell_length_a     6.41533
_cell_length_b     8.02871
_cell_length_c     10.18606
_cell_angle_alpha  90.00000
_cell_angle_beta   90.26476
_cell_angle_gamma  90.00000
_cell_volume       524.64585
_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 0.86212 0.97113 0.24405 1.00000
  Dy2 Dy 0.86832 0.67223 0.53832 1.00000
  Dy3 Dy 0.87199 0.69885 0.96008 1.00000
  Dy4 Dy 0.62801 0.19885 0.53992 1.00000
  Dy5 Dy 0.63168 0.17223 0.96168 1.00000
  Dy6 Dy 0.63788 0.47113 0.25595 1.00000
  Dy7 Dy 0.13788 0.02887 0.75595 1.00000
  Dy8 Dy 0.13168 0.32777 0.46168 1.00000
  Dy9 Dy 0.12801 0.30115 0.03992 1.00000
  Dy10 Dy 0.37199 0.80115 0.46008 1.00000
  Dy11 Dy 0.36832 0.82777 0.03832 1.00000
  Dy12 Dy 0.36212 0.52887 0.74405 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.89484 0.38698 0.75728 1.00000
  Bi2 Bi 0.60516 0.88698 0.74272 1.00000
  Bi3 Bi 0.39484 0.11302 0.25728 1.00000
  Bi4 Bi 0.10516 0.61302 0.24272 1.00000
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