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Dy2Mg15Pd2

Alexandria ALEX

Alex-ID: agm008443391 · Space group: R-3m (#166)

Basic Information

Formula
Dy2Mg15Pd2
Alex-ID
agm008443391
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
431.08
ų
Cell a
7.6242
Å
Cell b
7.6242
Å
Cell c
7.6242
Å
α angle
81.91
°
β angle
81.91
°
γ angle
81.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Mg15Pd2
Dy
2.00 · 10.5%
Mg
15.00 · 78.9%
Pd
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.0907
eV/atom
Corrected total energy
-45.2358
eV
Raw total energy
-45.2358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
9.3889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

DyMg7 DyMg2Pd Mg29Pd4

Computed at

2024-05-29 17:19:54.826761

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: agm008443391).

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 agm008443391
data_agm008443391
_cell_length_a     7.62421
_cell_length_b     7.62421
_cell_length_c     7.62421
_cell_angle_alpha  81.90861
_cell_angle_beta   81.90861
_cell_angle_gamma  81.90861
_cell_volume       431.08495
_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 0.31498 0.31498 0.31498 1.00000
  Dy2 Dy 0.68502 0.68502 0.68502 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.70830 0.29170 1.00000
  Mg5 Mg 0.70830 0.29170 0.00000 1.00000
  Mg6 Mg 0.29170 0.00000 0.70830 1.00000
  Mg7 Mg 0.29170 0.70830 0.00000 1.00000
  Mg8 Mg 0.70830 0.00000 0.29170 1.00000
  Mg9 Mg 0.00000 0.29170 0.70830 1.00000
  Mg10 Mg 0.14971 0.65074 0.65074 1.00000
  Mg11 Mg 0.65074 0.65074 0.14971 1.00000
  Mg12 Mg 0.65074 0.14971 0.65074 1.00000
  Mg13 Mg 0.85029 0.34926 0.34926 1.00000
  Mg14 Mg 0.34926 0.34926 0.85029 1.00000
  Mg15 Mg 0.34926 0.85029 0.34926 1.00000
  Pd1 Pd 0.11274 0.11274 0.11274 1.00000
  Pd2 Pd 0.88726 0.88726 0.88726 1.00000
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