Navigation

HEAS Data Platform · Materials Science Database

Cr4Ni3

Alexandria ALEX

Alex-ID: agm005488290 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr4Ni3
Alex-ID
agm005488290
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.80
ų
Cell a
9.6949
Å
Cell b
9.6949
Å
Cell c
9.6949
Å
α angle
162.56
°
β angle
162.56
°
γ angle
24.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Ni3
Cr
4.00 · 57.1%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
0.1316
eV/atom
Corrected total energy
-54.9240
eV
Raw total energy
-54.9240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.3484
Total magnetisation
2.1369
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

CrNi2 Cr

Computed at

2023-03-17 23:34:42.821876

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: agm005488290).

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 agm005488290
data_agm005488290
_cell_length_a     9.69492
_cell_length_b     9.69492
_cell_length_c     9.69492
_cell_angle_alpha  162.56354
_cell_angle_beta   162.56354
_cell_angle_gamma  24.75594
_cell_volume       81.79652
_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 0.85516 0.85516 0.00000 1.00000
  Cr2 Cr 0.57623 0.57623 0.00000 1.00000
  Cr3 Cr 0.42377 0.42377 0.00000 1.00000
  Cr4 Cr 0.14484 0.14484 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.71548 0.71548 0.00000 1.00000
  Ni3 Ni 0.28452 0.28452 0.00000 1.00000
Get direct link