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Dy3YNi2

Alexandria ALEX

Alex-ID: agm005606699 · Space group: C2/m (#12)

Basic Information

Formula
Dy3YNi2
Alex-ID
agm005606699
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.58
ų
Cell a
3.8864
Å
Cell b
8.2624
Å
Cell c
9.8601
Å
α angle
77.22
°
β angle
78.63
°
γ angle
76.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YNi2
Dy
6.00 · 50.0%
Y
2.00 · 16.7%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.2905
eV/atom
Corrected total energy
-67.1705
eV
Raw total energy
-67.1705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
13.5112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1487_spg12

Decomposition

Dy2YNi DyNi

Computed at

2023-08-23 07:28:35.583262

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: agm005606699).

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 agm005606699
data_agm005606699
_cell_length_a     3.88637
_cell_length_b     8.26240
_cell_length_c     9.86013
_cell_angle_alpha  77.22485
_cell_angle_beta   78.63403
_cell_angle_gamma  76.39752
_cell_volume       296.58225
_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 0.15465 0.93753 0.75317 1.00000
  Dy2 Dy 0.84535 0.06247 0.24683 1.00000
  Dy3 Dy 0.41748 0.22400 0.94105 1.00000
  Dy4 Dy 0.58252 0.77600 0.05895 1.00000
  Dy5 Dy 0.58248 0.27564 0.55941 1.00000
  Dy6 Dy 0.41752 0.72436 0.44059 1.00000
  Y1 Y 0.84675 0.56156 0.74493 1.00000
  Y2 Y 0.15325 0.43844 0.25507 1.00000
  Ni1 Ni 0.23115 0.58660 0.95111 1.00000
  Ni2 Ni 0.76885 0.41340 0.04889 1.00000
  Ni3 Ni 0.76834 0.91360 0.54971 1.00000
  Ni4 Ni 0.23166 0.08640 0.45029 1.00000
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