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Zr2CrNi2B2Ru3

Alexandria ALEX

Alex-ID: agm010765411 · Space group: Pbam (#55)

Basic Information

Formula
Zr2CrNi2B2Ru3
Alex-ID
agm010765411
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
260.83
ų
Cell a
3.0948
Å
Cell b
9.0160
Å
Cell c
9.3480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2CrNi2B2Ru3
Zr
4.00 · 20.0%
Cr
2.00 · 10.0%
Ni
4.00 · 20.0%
B
4.00 · 20.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.4388
eV/atom
Corrected total energy
-167.7153
eV
Raw total energy
-167.7153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
13.2386
Total magnetisation
5.4891
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Zr3(Ni10B3)2 ZrNi3 Zr2CrB2Ru5 CrB ZrB2

Computed at

2024-04-21 07:51:49.213751

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: agm010765411).

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 agm010765411
data_agm010765411
_cell_length_a     3.09476
_cell_length_b     9.01602
_cell_length_c     9.34804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.83237
_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 0.50000 0.17467 0.67626 1.00000
  Zr2 Zr 0.50000 0.82533 0.32374 1.00000
  Zr3 Zr 0.50000 0.32533 0.17626 1.00000
  Zr4 Zr 0.50000 0.67467 0.82374 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.71773 0.57323 1.00000
  Ni2 Ni 0.00000 0.28227 0.42677 1.00000
  Ni3 Ni 0.00000 0.78227 0.07323 1.00000
  Ni4 Ni 0.00000 0.21773 0.92677 1.00000
  B1 B 0.50000 0.63094 0.12084 1.00000
  B2 B 0.50000 0.36906 0.87916 1.00000
  B3 B 0.50000 0.86906 0.62084 1.00000
  B4 B 0.50000 0.13094 0.37916 1.00000
  Ru1 Ru 0.00000 0.57230 0.28509 1.00000
  Ru2 Ru 0.00000 0.42770 0.71491 1.00000
  Ru3 Ru 0.00000 0.07230 0.21491 1.00000
  Ru4 Ru 0.00000 0.92770 0.78509 1.00000
  Ru5 Ru 0.00000 0.00000 0.50000 1.00000
  Ru6 Ru 0.00000 0.50000 0.00000 1.00000
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