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Zr2CrCo2B2Ru3

Alexandria ALEX

Alex-ID: agm010772154 · Space group: P2/m (#10)

Basic Information

Formula
Zr2CrCo2B2Ru3
Alex-ID
agm010772154
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
254.39
ų
Cell a
3.0644
Å
Cell b
9.0698
Å
Cell c
9.1531
Å
α angle
90.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2CrCo2B2Ru3
Zr
4.00 · 20.0%
Cr
2.00 · 10.0%
Co
4.00 · 20.0%
B
4.00 · 20.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.4758
eV/atom
Corrected total energy
-173.8154
eV
Raw total energy
-173.8155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.6910
Total magnetisation
3.2135
μB

Additional Information

Prototype ID

AB2C2D2E3_4_spg10

Decomposition

Zr2CrCo(BRu2)2 Cr2B ZrCo3B2 ZrRu Co

Computed at

2024-04-06 15:33:56

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: agm010772154).

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 agm010772154
data_agm010772154
_cell_length_a     3.06439
_cell_length_b     9.06983
_cell_length_c     9.15310
_cell_angle_alpha  90.35329
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.39181
_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 0.00000 0.82309 0.32664 1.00000
  Zr2 Zr 0.00000 0.17691 0.67336 1.00000
  Zr3 Zr 0.00000 0.67673 0.82095 1.00000
  Zr4 Zr 0.00000 0.32327 0.17905 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.27554 0.43652 1.00000
  Co4 Co 0.50000 0.72446 0.56348 1.00000
  B1 B 0.00000 0.38695 0.88684 1.00000
  B2 B 0.00000 0.61305 0.11316 1.00000
  B3 B 0.00000 0.12230 0.39021 1.00000
  B4 B 0.00000 0.87770 0.60979 1.00000
  Ru1 Ru 0.50000 0.21937 0.93398 1.00000
  Ru2 Ru 0.50000 0.78063 0.06602 1.00000
  Ru3 Ru 0.50000 0.43695 0.71693 1.00000
  Ru4 Ru 0.50000 0.56305 0.28307 1.00000
  Ru5 Ru 0.50000 0.93257 0.77552 1.00000
  Ru6 Ru 0.50000 0.06743 0.22448 1.00000
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