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DyMgRu

Alexandria ALEX

Alex-ID: agm069910697 · Space group: I4/mmm (#139)

Basic Information

Formula
DyMgRu
Alex-ID
agm069910697
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.90
ų
Cell a
8.1731
Å
Cell b
8.1731
Å
Cell c
8.1731
Å
α angle
151.64
°
β angle
151.64
°
γ angle
40.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMgRu
Dy
2.00 · 33.3%
Mg
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.2151
eV/atom
Corrected total energy
-32.2389
eV
Raw total energy
-32.2389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
3.2002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Dy2Mg2Ru Dy3MgRu2 Mg3Ru2

Computed at

2025-04-16 16:18:59

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: agm069910697).

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 agm069910697
data_agm069910697
_cell_length_a     8.17306
_cell_length_b     8.17306
_cell_length_c     8.17306
_cell_angle_alpha  151.64400
_cell_angle_beta   151.64400
_cell_angle_gamma  40.53341
_cell_volume       122.90263
_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 0.32216 0.32216 0.00000 1.00000
  Dy2 Dy 0.67784 0.67784 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.87664 0.87664 0.00000 1.00000
  Ru2 Ru 0.12336 0.12336 0.00000 1.00000
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