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ZrRu2

Alexandria ALEX

Alex-ID: agm005448043 · Space group: Cm (#8)

Basic Information

Formula
ZrRu2
Alex-ID
agm005448043
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.78
ų
Cell a
5.3071
Å
Cell b
5.3071
Å
Cell c
6.7028
Å
α angle
79.24
°
β angle
79.24
°
γ angle
32.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrRu2
Zr
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3313
eV/atom
Formation energy
-0.0975
eV/atom
Corrected total energy
-54.7846
eV
Raw total energy
-54.7846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
5.4923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

ZrRu Ru

Computed at

2023-03-22 04:04:32.262733

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: agm005448043).

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 agm005448043
data_agm005448043
_cell_length_a     5.30707
_cell_length_b     5.30707
_cell_length_c     6.70277
_cell_angle_alpha  79.23669
_cell_angle_beta   79.23669
_cell_angle_gamma  32.23654
_cell_volume       98.77928
_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
  Zr1 Zr 0.96417 0.96417 0.59249 1.00000
  Zr2 Zr 0.25875 0.25875 0.96474 1.00000
  Ru1 Ru 0.99226 0.99226 0.01449 1.00000
  Ru2 Ru 0.60810 0.60810 0.27755 1.00000
  Ru3 Ru 0.33085 0.33085 0.33006 1.00000
  Ru4 Ru 0.67920 0.67920 0.65400 1.00000
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