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DyZr2Ru3

Alexandria ALEX

Alex-ID: agm014717430 · Space group: Cmmm (#65)

Basic Information

Formula
DyZr2Ru3
Alex-ID
agm014717430
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
218.74
ų
Cell a
7.4188
Å
Cell b
7.4188
Å
Cell c
6.6271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZr2Ru3
Dy
2.00 · 16.7%
Zr
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.5619
eV/atom
Corrected total energy
-105.7982
eV
Raw total energy
-105.7982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
3.9825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

DyZr2Ru3

Computed at

2025-02-03 10:52:57

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: agm014717430).

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 agm014717430
data_agm014717430
_cell_length_a     7.41881
_cell_length_b     7.41881
_cell_length_c     6.62711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15135
_cell_volume       218.74020
_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 0.33332 0.66668 0.50000 1.00000
  Dy2 Dy 0.66668 0.33332 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.33363 0.66637 0.00000 1.00000
  Zr4 Zr 0.66637 0.33363 0.00000 1.00000
  Ru1 Ru 0.83683 0.16317 0.23840 1.00000
  Ru2 Ru 0.50000 0.50000 0.75654 1.00000
  Ru3 Ru 0.16317 0.83683 0.76160 1.00000
  Ru4 Ru 0.83683 0.16317 0.76160 1.00000
  Ru5 Ru 0.16317 0.83683 0.23840 1.00000
  Ru6 Ru 0.50000 0.50000 0.24346 1.00000
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