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CrNi2

Alexandria ALEX

Alex-ID: agm003202011 · Space group: Cmcm (#63)

Basic Information

Formula
CrNi2
Alex-ID
agm003202011
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
66.13
ų
Cell a
3.5906
Å
Cell b
5.5796
Å
Cell c
3.4864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi2
Cr
2.00 · 33.3%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
0.0322
eV/atom
Corrected total energy
-42.1890
eV
Raw total energy
-42.1890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
10.0131
Total magnetisation
0.0053
μB

Additional Information

Prototype ID

AB2_40_spg65

Decomposition

CrNi2

Computed at

2021-12-03 00:18:13.701767

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: agm003202011).

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 agm003202011
data_agm003202011
_cell_length_a     3.59058
_cell_length_b     5.57965
_cell_length_c     3.48636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  71.23080
_cell_volume       66.13203
_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 0.91871 0.16258 0.25000 1.00000
  Cr2 Cr 0.08129 0.83742 0.75000 1.00000
  Ni1 Ni 0.57944 0.84113 0.25000 1.00000
  Ni2 Ni 0.42056 0.15887 0.75000 1.00000
  Ni3 Ni 0.25134 0.49732 0.25000 1.00000
  Ni4 Ni 0.74866 0.50268 0.75000 1.00000
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