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Dy12Y2Er

Alexandria ALEX

Alex-ID: agm005776183 · Space group: C2/m (#12)

Basic Information

Formula
Dy12Y2Er
Alex-ID
agm005776183
Elements
3
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
959.48
ų
Cell a
6.6100
Å
Cell b
6.6100
Å
Cell c
24.7858
Å
α angle
83.31
°
β angle
96.69
°
γ angle
65.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Y2Er
Dy
24.00 · 80.0%
Y
4.00 · 13.3%
Er
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
0.1159
eV/atom
Corrected total energy
-141.9911
eV
Raw total energy
-141.9911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
48.8904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

Dy5Y Dy7Er2 Y5Er

Computed at

2023-07-20 11:49:25.501816

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: agm005776183).

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 agm005776183
data_agm005776183
_cell_length_a     6.61003
_cell_length_b     6.61003
_cell_length_c     24.78576
_cell_angle_alpha  83.31006
_cell_angle_beta   96.68993
_cell_angle_gamma  65.15946
_cell_volume       959.48262
_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 0.60658 0.40837 0.79918 1.00000
  Dy2 Dy 0.09163 0.89342 0.79918 1.00000
  Dy3 Dy 0.90173 0.59827 0.86809 1.00000
  Dy4 Dy 0.44518 0.55493 0.92653 1.00000
  Dy5 Dy 0.99977 0.00614 0.32971 1.00000
  Dy6 Dy 0.05482 0.94507 0.07347 1.00000
  Dy7 Dy 0.66740 0.33248 0.55538 1.00000
  Dy8 Dy 0.49386 0.50023 0.32971 1.00000
  Dy9 Dy 0.39493 0.10507 0.85909 1.00000
  Dy10 Dy 0.59827 0.90173 0.13191 1.00000
  Dy11 Dy 0.18139 0.31861 0.57409 1.00000
  Dy12 Dy 0.83260 0.16752 0.44462 1.00000
  Dy13 Dy 0.00614 0.99977 0.67029 1.00000
  Dy14 Dy 0.31861 0.18139 0.42591 1.00000
  Dy15 Dy 0.10507 0.39493 0.14091 1.00000
  Dy16 Dy 0.81721 0.68279 0.42439 1.00000
  Dy17 Dy 0.68279 0.81721 0.57561 1.00000
  Dy18 Dy 0.89342 0.09163 0.20082 1.00000
  Dy19 Dy 0.16752 0.83260 0.55538 1.00000
  Dy20 Dy 0.50023 0.49386 0.67029 1.00000
  Dy21 Dy 0.94507 0.05482 0.92653 1.00000
  Dy22 Dy 0.40837 0.60658 0.20082 1.00000
  Dy23 Dy 0.33248 0.66740 0.44462 1.00000
  Dy24 Dy 0.55493 0.44518 0.07347 1.00000
  Y1 Y 0.45669 0.04331 0.27174 1.00000
  Y2 Y 0.95076 0.54924 0.27178 1.00000
  Y3 Y 0.04331 0.45669 0.72826 1.00000
  Y4 Y 0.54924 0.95076 0.72822 1.00000
  Er1 Er 0.49695 0.00305 0.99604 1.00000
  Er2 Er 0.00305 0.49695 0.00396 1.00000
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