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CrNi2Ru

Alexandria ALEX

Alex-ID: agm005677593 · Space group: Pmmn (#59)

Basic Information

Formula
CrNi2Ru
Alex-ID
agm005677593
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
94.21
ų
Cell a
4.1212
Å
Cell b
4.5192
Å
Cell c
5.0583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi2Ru
Cr
2.00 · 25.0%
Ni
4.00 · 50.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-60.8575
eV
Raw total energy
-60.8575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
11.0499
Total magnetisation
-0.0056
μB

Additional Information

Prototype ID

ABC2_43_spg59

Decomposition

CrNi2 Ru

Computed at

2023-07-11 23:20:39.397853

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: agm005677593).

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 agm005677593
data_agm005677593
_cell_length_a     4.12119
_cell_length_b     4.51917
_cell_length_c     5.05832
_cell_angle_alpha  89.99632
_cell_angle_beta   90.00004
_cell_angle_gamma  90.00003
_cell_volume       94.20804
_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
  Cr1 Cr 0.75000 0.66120 0.74998 1.00000
  Cr2 Cr 0.25000 0.33880 0.25002 1.00000
  Ni1 Ni 0.75000 0.15126 0.00100 1.00000
  Ni2 Ni 0.25000 0.84874 0.99900 1.00000
  Ni3 Ni 0.75000 0.15125 0.49909 1.00000
  Ni4 Ni 0.25000 0.84875 0.50091 1.00000
  Ru1 Ru 0.75000 0.65573 0.24998 1.00000
  Ru2 Ru 0.25000 0.34427 0.75002 1.00000
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