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Dy2Zr2Ru3

Alexandria ALEX

Alex-ID: agm012020477 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2Zr2Ru3
Alex-ID
agm012020477
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.13
ų
Cell a
13.4351
Å
Cell b
13.4351
Å
Cell c
13.4351
Å
α angle
165.89
°
β angle
165.89
°
γ angle
20.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Zr2Ru3
Dy
2.00 · 28.6%
Zr
2.00 · 28.6%
Ru
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.4908
eV/atom
Corrected total energy
-57.5668
eV
Raw total energy
-57.5668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
3.3689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

DyZr4Ru5 Dy5Ru2 ZrRu

Computed at

2025-04-20 04:13:36

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: agm012020477).

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 agm012020477
data_agm012020477
_cell_length_a     13.43511
_cell_length_b     13.43511
_cell_length_c     13.43511
_cell_angle_alpha  165.88905
_cell_angle_beta   165.88905
_cell_angle_gamma  20.00699
_cell_volume       144.12576
_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 0.31133 0.31133 0.00000 1.00000
  Dy2 Dy 0.68867 0.68867 0.00000 1.00000
  Zr1 Zr 0.43758 0.43758 0.00000 1.00000
  Zr2 Zr 0.56242 0.56242 0.00000 1.00000
  Ru1 Ru 0.12278 0.12278 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.87722 0.87722 0.00000 1.00000
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