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Dy(Mg3Ag)2

Alexandria ALEX

Alex-ID: agm005657440 · Space group: Immm (#71)

Basic Information

Formula
Dy(Mg3Ag)2
Alex-ID
agm005657440
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
206.29
ų
Cell a
4.9097
Å
Cell b
6.8974
Å
Cell c
6.8974
Å
α angle
82.80
°
β angle
70.02
°
γ angle
70.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Mg3Ag)2
Dy
1.00 · 11.1%
Mg
6.00 · 66.7%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.0618
eV/atom
Corrected total energy
-20.4302
eV
Raw total energy
-20.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1153_spg12

Decomposition

Dy(Mg5Ag)2 Mg2Ag DyMgAg

Computed at

2023-07-12 20:52:31.839392

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: agm005657440).

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 agm005657440
data_agm005657440
_cell_length_a     4.90971
_cell_length_b     6.89737
_cell_length_c     6.89737
_cell_angle_alpha  82.80370
_cell_angle_beta   70.01929
_cell_angle_gamma  70.01929
_cell_volume       206.29120
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.18324 0.14886 0.48492 1.00000
  Mg2 Mg 0.81676 0.85114 0.51508 1.00000
  Mg3 Mg 0.81676 0.51508 0.85114 1.00000
  Mg4 Mg 0.50000 0.75388 0.24612 1.00000
  Mg5 Mg 0.50000 0.24612 0.75388 1.00000
  Mg6 Mg 0.18324 0.48492 0.14886 1.00000
  Ag1 Ag 0.32233 0.67619 0.67619 1.00000
  Ag2 Ag 0.67767 0.32381 0.32381 1.00000
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