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DyMg7Sc3

Alexandria ALEX

Alex-ID: agm003582575 · Space group: C2/m (#12)

Basic Information

Formula
DyMg7Sc3
Alex-ID
agm003582575
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.20
ų
Cell a
5.8978
Å
Cell b
8.2223
Å
Cell c
8.2223
Å
α angle
74.13
°
β angle
121.93
°
γ angle
121.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMg7Sc3
Dy
1.00 · 9.1%
Mg
7.00 · 63.6%
Sc
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2911
eV/atom
Formation energy
0.2349
eV/atom
Corrected total energy
-32.1763
eV
Raw total energy
-32.1763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
10.2731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_117_spg12

Decomposition

Mg3Sc DyMg3 MgSc

Computed at

2022-04-02 23:39:20.596329

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: agm003582575).

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 agm003582575
data_agm003582575
_cell_length_a     5.89775
_cell_length_b     8.22232
_cell_length_c     8.22232
_cell_angle_alpha  74.13303
_cell_angle_beta   121.92708
_cell_angle_gamma  121.92708
_cell_volume       287.20380
_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
  Mg1 Mg 0.41992 0.22741 0.22741 1.00000
  Mg2 Mg 0.30507 0.03918 0.57255 1.00000
  Mg3 Mg 0.69493 0.42745 0.96082 1.00000
  Mg4 Mg 0.30507 0.57255 0.03918 1.00000
  Mg5 Mg 0.00000 0.50000 0.50000 1.00000
  Mg6 Mg 0.69493 0.96082 0.42745 1.00000
  Mg7 Mg 0.58008 0.77259 0.77259 1.00000
  Sc1 Sc 0.00000 0.80469 0.19531 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.19531 0.80469 1.00000
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