Navigation

HEAS Data Platform · Materials Science Database

CrNi2

Alexandria ALEX

Alex-ID: agm005446340 · Space group: I4/mcm (#140)

Basic Information

Formula
CrNi2
Alex-ID
agm005446340
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
70.84
ų
Cell a
4.5890
Å
Cell b
4.5890
Å
Cell c
4.5890
Å
α angle
102.82
°
β angle
102.82
°
γ angle
123.79
°

Composition

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

Energy & Stability

Energy above hull
0.3623
eV/atom
Formation energy
0.3356
eV/atom
Corrected total energy
-40.3689
eV
Raw total energy
-40.3689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9269
Total magnetisation
2.0073
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

CrNi2

Computed at

2023-03-20 16:23:58.014946

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: agm005446340).

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 agm005446340
data_agm005446340
_cell_length_a     4.58898
_cell_length_b     4.58898
_cell_length_c     4.58898
_cell_angle_alpha  102.82273
_cell_angle_beta   102.82273
_cell_angle_gamma  123.78854
_cell_volume       70.84492
_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 0.25000 0.25000 0.00000 1.00000
  Cr2 Cr 0.75000 0.75000 0.00000 1.00000
  Ni1 Ni 0.64467 0.85533 0.50000 1.00000
  Ni2 Ni 0.14467 0.64467 0.78934 1.00000
  Ni3 Ni 0.85533 0.35533 0.21066 1.00000
  Ni4 Ni 0.35533 0.14467 0.50000 1.00000
Get direct link