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Dy2Y2Mg5

Alexandria ALEX

Alex-ID: agm009758797 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y2Mg5
Alex-ID
agm009758797
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.91
ų
Cell a
6.2699
Å
Cell b
6.2699
Å
Cell c
9.9116
Å
α angle
58.41
°
β angle
58.41
°
γ angle
50.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y2Mg5
Dy
2.00 · 22.2%
Y
2.00 · 22.2%
Mg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.0348
eV/atom
Corrected total energy
-30.4200
eV
Raw total energy
-30.4200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
9.6641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

DyYMg6 DyYMg2

Computed at

2024-05-29 19:00:33.358044

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: agm009758797).

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 agm009758797
data_agm009758797
_cell_length_a     6.26985
_cell_length_b     6.26985
_cell_length_c     9.91164
_cell_angle_alpha  58.40515
_cell_angle_beta   58.40515
_cell_angle_gamma  50.11549
_cell_volume       243.90890
_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 0.43657 0.43657 0.73110 1.00000
  Dy2 Dy 0.56343 0.56343 0.26890 1.00000
  Y1 Y 0.67781 0.67781 0.83885 1.00000
  Y2 Y 0.32219 0.32219 0.16115 1.00000
  Mg1 Mg 0.78167 0.78167 0.40331 1.00000
  Mg2 Mg 0.21833 0.21833 0.59669 1.00000
  Mg3 Mg 0.92108 0.92108 0.92389 1.00000
  Mg4 Mg 0.07892 0.07892 0.07611 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
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