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Dy10NiBi5

Alexandria ALEX

Alex-ID: agm022632597 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Dy10NiBi5
Alex-ID
agm022632597
Elements
3
Sites
32
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
921.78
ų
Cell a
8.0859
Å
Cell b
9.3872
Å
Cell c
12.1442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy10NiBi5
Dy
20.00 · 62.5%
Ni
2.00 · 6.3%
Bi
10.00 · 31.3%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.6316
eV/atom
Corrected total energy
-162.6638
eV
Raw total energy
-162.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
32.8660
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB5C10_9_spg26

Decomposition

Dy5NiBi2 Dy5Bi3

Computed at

2025-01-22 21:49:11

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: agm022632597).

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 agm022632597
data_agm022632597
_cell_length_a     8.08590
_cell_length_b     9.38715
_cell_length_c     12.14416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       921.78494
_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 0.93438 0.68029 0.43715 1.00000
  Dy2 Dy 0.06562 0.31971 0.93715 1.00000
  Dy3 Dy 0.57071 0.22384 0.56427 1.00000
  Dy4 Dy 0.42929 0.77616 0.06427 1.00000
  Dy5 Dy 0.57071 0.77616 0.56427 1.00000
  Dy6 Dy 0.42929 0.22384 0.06427 1.00000
  Dy7 Dy 0.93438 0.31971 0.43715 1.00000
  Dy8 Dy 0.06562 0.68029 0.93715 1.00000
  Dy9 Dy 0.07794 0.00000 0.22485 1.00000
  Dy10 Dy 0.92206 0.00000 0.72485 1.00000
  Dy11 Dy 0.40496 0.50000 0.79796 1.00000
  Dy12 Dy 0.59504 0.50000 0.29796 1.00000
  Dy13 Dy 0.76139 0.00000 0.00543 1.00000
  Dy14 Dy 0.23861 0.00000 0.50543 1.00000
  Dy15 Dy 0.70204 0.50000 0.00125 1.00000
  Dy16 Dy 0.29796 0.50000 0.50125 1.00000
  Dy17 Dy 0.59133 0.00000 0.28283 1.00000
  Dy18 Dy 0.40867 0.00000 0.78283 1.00000
  Dy19 Dy 0.87763 0.50000 0.69638 1.00000
  Dy20 Dy 0.12237 0.50000 0.19638 1.00000
  Ni1 Ni 0.67316 0.50000 0.51379 1.00000
  Ni2 Ni 0.32684 0.50000 0.01379 1.00000
  Bi1 Bi 0.31690 0.24239 0.32761 1.00000
  Bi2 Bi 0.68310 0.75761 0.82761 1.00000
  Bi3 Bi 0.18013 0.74138 0.67434 1.00000
  Bi4 Bi 0.81987 0.25862 0.17434 1.00000
  Bi5 Bi 0.18013 0.25862 0.67434 1.00000
  Bi6 Bi 0.81987 0.74138 0.17434 1.00000
  Bi7 Bi 0.31690 0.75761 0.32761 1.00000
  Bi8 Bi 0.68310 0.24239 0.82761 1.00000
  Bi9 Bi 0.84586 0.00000 0.47115 1.00000
  Bi10 Bi 0.15414 0.00000 0.97115 1.00000
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