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Dy6Y3Mg

Alexandria ALEX

Alex-ID: agm005993868 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Dy6Y3Mg
Alex-ID
agm005993868
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
621.60
ų
Cell a
5.0099
Å
Cell b
11.0941
Å
Cell c
11.1842
Å
α angle
90.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Y3Mg
Dy
12.00 · 60.0%
Y
6.00 · 30.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
0.0232
eV/atom
Corrected total energy
-96.7492
eV
Raw total energy
-96.7492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7098
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C6_281_spg11

Decomposition

Dy5Y DyYMg Y2Mg

Computed at

2023-09-17 18:18:44

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: agm005993868).

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 agm005993868
data_agm005993868
_cell_length_a     5.00994
_cell_length_b     11.09413
_cell_length_c     11.18420
_cell_angle_alpha  90.52779
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       621.60122
_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 0.25000 0.44793 0.10222 1.00000
  Dy2 Dy 0.75000 0.55207 0.89778 1.00000
  Dy3 Dy 0.25000 0.15010 0.19635 1.00000
  Dy4 Dy 0.75000 0.84990 0.80365 1.00000
  Dy5 Dy 0.25000 0.65424 0.70092 1.00000
  Dy6 Dy 0.75000 0.34576 0.29908 1.00000
  Dy7 Dy 0.25000 0.24406 0.49700 1.00000
  Dy8 Dy 0.75000 0.75594 0.50300 1.00000
  Dy9 Dy 0.25000 0.85402 0.30693 1.00000
  Dy10 Dy 0.75000 0.14598 0.69307 1.00000
  Dy11 Dy 0.25000 0.04781 0.89875 1.00000
  Dy12 Dy 0.75000 0.95219 0.10125 1.00000
  Y1 Y 0.25000 0.55108 0.40073 1.00000
  Y2 Y 0.75000 0.44892 0.59927 1.00000
  Y3 Y 0.25000 0.34826 0.79545 1.00000
  Y4 Y 0.75000 0.65174 0.20455 1.00000
  Y5 Y 0.25000 0.75189 0.00369 1.00000
  Y6 Y 0.75000 0.24811 0.99631 1.00000
  Mg1 Mg 0.25000 0.95160 0.59953 1.00000
  Mg2 Mg 0.75000 0.04840 0.40047 1.00000
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