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Dy2Mg3Sc

Alexandria ALEX

Alex-ID: agm014635644 · Space group: Cmmm (#65)

Basic Information

Formula
Dy2Mg3Sc
Alex-ID
agm014635644
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
310.58
ų
Cell a
8.3218
Å
Cell b
8.3218
Å
Cell c
7.4636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Mg3Sc
Dy
4.00 · 33.3%
Mg
6.00 · 50.0%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-41.3523
eV
Raw total energy
-41.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
16.3287
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

MgSc DyMg

Computed at

2025-04-15 06:48:20

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: agm014635644).

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 agm014635644
data_agm014635644
_cell_length_a     8.32180
_cell_length_b     8.32180
_cell_length_c     7.46361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06748
_cell_volume       310.57543
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.83543 0.16457 0.00000 1.00000
  Dy4 Dy 0.16457 0.83543 0.00000 1.00000
  Mg1 Mg 0.32995 0.67005 0.26369 1.00000
  Mg2 Mg 0.00000 0.00000 0.73915 1.00000
  Mg3 Mg 0.67005 0.32995 0.73631 1.00000
  Mg4 Mg 0.32995 0.67005 0.73631 1.00000
  Mg5 Mg 0.67005 0.32995 0.26369 1.00000
  Mg6 Mg 0.00000 0.00000 0.26085 1.00000
  Sc1 Sc 0.83355 0.16645 0.50000 1.00000
  Sc2 Sc 0.16645 0.83355 0.50000 1.00000
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