Navigation

HEAS Data Platform · Materials Science Database

Cr3Ni2

Alexandria ALEX

Alex-ID: agm005506632 · Space group: Fdd2 (#43)

Basic Information

Formula
Cr3Ni2
Alex-ID
agm005506632
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
114.18
ų
Cell a
7.4974
Å
Cell b
6.4953
Å
Cell c
4.8293
Å
α angle
81.47
°
β angle
58.96
°
γ angle
39.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Ni2
Cr
6.00 · 60.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
0.1578
eV/atom
Corrected total energy
-79.2981
eV
Raw total energy
-79.2981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
11.8960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

CrNi2 Cr

Computed at

2023-03-20 05:21:10.225507

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: agm005506632).

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 agm005506632
data_agm005506632
_cell_length_a     7.49739
_cell_length_b     6.49530
_cell_length_c     4.82930
_cell_angle_alpha  81.47477
_cell_angle_beta   58.95569
_cell_angle_gamma  39.56953
_cell_volume       114.18205
_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 0.45745 0.33890 0.45582 1.00000
  Cr2 Cr 0.74783 0.45582 0.33890 1.00000
  Cr3 Cr 0.91110 0.79255 0.50217 1.00000
  Cr4 Cr 0.79418 0.50217 0.79255 1.00000
  Cr5 Cr 0.04470 0.95530 0.95530 1.00000
  Cr6 Cr 0.29470 0.20530 0.20530 1.00000
  Ni1 Ni 0.54720 0.35909 0.89090 1.00000
  Ni2 Ni 0.20281 0.89090 0.35909 1.00000
  Ni3 Ni 0.89091 0.70280 0.04719 1.00000
  Ni4 Ni 0.35910 0.04719 0.70280 1.00000
Get direct link