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CrNi2

Alexandria ALEX

Alex-ID: agm003202016 · Space group: Cmcm (#63)

Basic Information

Formula
CrNi2
Alex-ID
agm003202016
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
66.41
ų
Cell a
2.4345
Å
Cell b
6.7555
Å
Cell c
4.1050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
79.62
°

Composition

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

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
0.0649
eV/atom
Corrected total energy
-41.9928
eV
Raw total energy
-41.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
9.1580
Total magnetisation
0.0051
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

CrNi2

Computed at

2021-12-03 00:19:46.137547

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: agm003202016).

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 agm003202016
data_agm003202016
_cell_length_a     2.43447
_cell_length_b     6.75548
_cell_length_c     4.10505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  79.61946
_cell_volume       66.40682
_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 0.99262 0.01477 0.00000 1.00000
  Cr2 Cr 0.56294 0.87412 0.50000 1.00000
  Ni1 Ni 0.66436 0.67127 0.00000 1.00000
  Ni2 Ni 0.33113 0.33774 0.00000 1.00000
  Ni3 Ni 0.22443 0.55115 0.50000 1.00000
  Ni4 Ni 0.89119 0.21762 0.50000 1.00000
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