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CrNi11

Alexandria ALEX

Alex-ID: agm052783643 · Space group: C2/m (#12)

Basic Information

Formula
CrNi11
Alex-ID
agm052783643
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.65
ų
Cell a
5.5588
Å
Cell b
5.5588
Å
Cell c
4.3157
Å
α angle
82.63
°
β angle
82.63
°
γ angle
84.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi11
Cr
1.00 · 8.3%
Ni
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
0.0150
eV/atom
Corrected total energy
-73.0664
eV
Raw total energy
-73.0664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
21.7175
Total magnetisation
5.3498
μB

Additional Information

Prototype ID

AB11_31_spg6

Decomposition

CrNi2 Ni

Computed at

2024-10-03 17:29:24.055826

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: agm052783643).

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 agm052783643
data_agm052783643
_cell_length_a     5.55878
_cell_length_b     5.55878
_cell_length_c     4.31569
_cell_angle_alpha  82.63255
_cell_angle_beta   82.63255
_cell_angle_gamma  84.09679
_cell_volume       130.65492
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.41459 0.08257 0.74977 1.00000
  Ni2 Ni 0.58541 0.91743 0.25023 1.00000
  Ni3 Ni 0.08257 0.41459 0.74977 1.00000
  Ni4 Ni 0.91743 0.58541 0.25023 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  Ni6 Ni 0.24961 0.24961 0.24607 1.00000
  Ni7 Ni 0.16450 0.83550 0.50000 1.00000
  Ni8 Ni 0.33191 0.66809 0.00000 1.00000
  Ni9 Ni 0.75039 0.75039 0.75393 1.00000
  Ni10 Ni 0.66809 0.33191 0.00000 1.00000
  Ni11 Ni 0.83550 0.16450 0.50000 1.00000
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