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DyMnRu

Alexandria ALEX

Alex-ID: agm005691255 · Space group: Imma (#74)

Basic Information

Formula
DyMnRu
Alex-ID
agm005691255
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
105.09
ų
Cell a
5.3073
Å
Cell b
5.2866
Å
Cell c
5.2866
Å
α angle
60.53
°
β angle
59.87
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMnRu
Dy
2.00 · 33.3%
Mn
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.1988
eV/atom
Corrected total energy
-47.2909
eV
Raw total energy
-47.2909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.3961
Total magnetisation
5.2276
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Dy2MnRu3 Dy4Ru3 Mn

Computed at

2023-06-17 20:35:33.568676

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: agm005691255).

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 agm005691255
data_agm005691255
_cell_length_a     5.30728
_cell_length_b     5.28658
_cell_length_c     5.28658
_cell_angle_alpha  60.53010
_cell_angle_beta   59.87035
_cell_angle_gamma  59.87035
_cell_volume       105.08841
_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 0.87260 0.37740 0.37740 1.00000
  Dy2 Dy 0.12740 0.62260 0.62260 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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