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Dy7(NiPd)2

Alexandria ALEX

Alex-ID: agm005571663 · Space group: Imm2 (#44)

Basic Information

Formula
Dy7(NiPd)2
Alex-ID
agm005571663
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
269.00
ų
Cell a
3.7120
Å
Cell b
9.2053
Å
Cell c
9.2053
Å
α angle
61.62
°
β angle
78.37
°
γ angle
78.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7(NiPd)2
Dy
7.00 · 63.6%
Ni
2.00 · 18.2%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.4687
eV/atom
Corrected total energy
-59.3352
eV
Raw total energy
-59.3352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

Dy3Ni DyNi DyPd

Computed at

2023-06-04 20:20:14.006347

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: agm005571663).

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 agm005571663
data_agm005571663
_cell_length_a     3.71195
_cell_length_b     9.20527
_cell_length_c     9.20527
_cell_angle_alpha  61.61735
_cell_angle_beta   78.36823
_cell_angle_gamma  78.36823
_cell_volume       268.99653
_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 0.80548 0.09661 0.29243 1.00000
  Dy2 Dy 0.87316 0.38121 0.87246 1.00000
  Dy3 Dy 0.50000 0.99026 0.00974 1.00000
  Dy4 Dy 0.61813 0.48860 0.27514 1.00000
  Dy5 Dy 0.38187 0.72486 0.51140 1.00000
  Dy6 Dy 0.19452 0.70757 0.90339 1.00000
  Dy7 Dy 0.12684 0.12754 0.61879 1.00000
  Ni1 Ni 0.73976 0.86682 0.65367 1.00000
  Ni2 Ni 0.26024 0.34633 0.13318 1.00000
  Pd1 Pd 0.00000 0.76218 0.23782 1.00000
  Pd2 Pd 0.50000 0.36189 0.63811 1.00000
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