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Zr(CrRu)2

Alexandria ALEX

Alex-ID: agm002918367 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr(CrRu)2
Alex-ID
agm002918367
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
80.97
ų
Cell a
4.0262
Å
Cell b
4.0262
Å
Cell c
5.7495
Å
α angle
69.50
°
β angle
69.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(CrRu)2
Ru
2.00 · 40.0%
Zr
1.00 · 20.0%
Cr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3342
eV/atom
Formation energy
0.0769
eV/atom
Corrected total energy
-45.9619
eV
Raw total energy
-45.9619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
5.3545
Total magnetisation
0.0222
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ru Cr ZrRu

Computed at

2023-03-25 02:10:16.579068

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: agm002918367).

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 agm002918367
data_agm002918367
_cell_length_a     4.02616
_cell_length_b     4.02616
_cell_length_c     5.74952
_cell_angle_alpha  69.50474
_cell_angle_beta   69.50474
_cell_angle_gamma  90.00000
_cell_volume       80.97207
_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
  Ru1 Ru 0.37510 0.37510 0.24980 1.00000
  Ru2 Ru 0.62490 0.62490 0.75020 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
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