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Dy4MgSc2

Alexandria ALEX

Alex-ID: agm003448656 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy4MgSc2
Alex-ID
agm003448656
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
401.21
ų
Cell a
5.4350
Å
Cell b
6.6452
Å
Cell c
11.4399
Å
α angle
90.00
°
β angle
103.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4MgSc2
Dy
8.00 · 57.1%
Mg
2.00 · 14.3%
Sc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
0.1159
eV/atom
Corrected total energy
-63.7221
eV
Raw total energy
-63.7221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
25.4460
Total magnetisation
0.0073
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Dy2Mg Dy Sc

Computed at

2022-02-18 01:26:38.023110

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: agm003448656).

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 agm003448656
data_agm003448656
_cell_length_a     5.43504
_cell_length_b     6.64521
_cell_length_c     11.43985
_cell_angle_alpha  90.00000
_cell_angle_beta   103.82220
_cell_angle_gamma  90.00000
_cell_volume       401.20781
_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 0.64291 0.49207 0.29044 1.00000
  Dy2 Dy 0.93831 0.75000 0.86311 1.00000
  Dy3 Dy 0.06169 0.25000 0.13689 1.00000
  Dy4 Dy 0.64291 0.00793 0.29044 1.00000
  Dy5 Dy 0.78935 0.25000 0.56943 1.00000
  Dy6 Dy 0.35709 0.99207 0.70956 1.00000
  Dy7 Dy 0.35709 0.50793 0.70956 1.00000
  Dy8 Dy 0.21065 0.75000 0.43057 1.00000
  Mg1 Mg 0.08215 0.75000 0.15335 1.00000
  Mg2 Mg 0.91785 0.25000 0.84665 1.00000
  Sc1 Sc 0.51471 0.75000 0.01392 1.00000
  Sc2 Sc 0.48529 0.25000 0.98608 1.00000
  Sc3 Sc 0.21623 0.25000 0.42576 1.00000
  Sc4 Sc 0.78377 0.75000 0.57424 1.00000
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