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Dy6ErPd2

Alexandria ALEX

Alex-ID: agm012875296 · Space group: C2/m (#12)

Basic Information

Formula
Dy6ErPd2
Alex-ID
agm012875296
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.20
ų
Cell a
6.3096
Å
Cell b
6.3096
Å
Cell c
11.6765
Å
α angle
71.52
°
β angle
71.52
°
γ angle
33.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6ErPd2
Dy
6.00 · 66.7%
Er
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.3657
eV/atom
Corrected total energy
-45.8621
eV
Raw total energy
-45.8621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5106
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_101_spg12

Decomposition

Er2Pd Dy3Pd Dy

Computed at

2024-07-13 00:36:43.385549

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: agm012875296).

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 agm012875296
data_agm012875296
_cell_length_a     6.30956
_cell_length_b     6.30956
_cell_length_c     11.67653
_cell_angle_alpha  71.51944
_cell_angle_beta   71.51944
_cell_angle_gamma  33.67507
_cell_volume       243.20488
_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 0.30629 0.30629 0.37469 1.00000
  Dy2 Dy 0.69371 0.69371 0.62531 1.00000
  Dy3 Dy 0.67233 0.67233 0.92062 1.00000
  Dy4 Dy 0.03054 0.03054 0.18745 1.00000
  Dy5 Dy 0.96946 0.96946 0.81255 1.00000
  Dy6 Dy 0.32767 0.32767 0.07938 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.65771 0.65771 0.29467 1.00000
  Pd2 Pd 0.34229 0.34229 0.70533 1.00000
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