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Cr4Ni3

Alexandria ALEX

Alex-ID: agm005488258 · Space group: P6/mmm (#191)

Basic Information

Formula
Cr4Ni3
Alex-ID
agm005488258
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
79.72
ų
Cell a
4.5629
Å
Cell b
4.5629
Å
Cell c
4.4215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
0.1221
eV/atom
Corrected total energy
-54.9905
eV
Raw total energy
-54.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2218
Total magnetisation
0.7256
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

CrNi2 Cr

Computed at

2023-03-17 22:54:47.768583

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: agm005488258).

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 agm005488258
data_agm005488258
_cell_length_a     4.56290
_cell_length_b     4.56290
_cell_length_c     4.42148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       79.72245
_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 0.00000 0.00000 0.27647 1.00000
  Cr2 Cr 0.00000 0.00000 0.72353 1.00000
  Cr3 Cr 0.66667 0.33333 0.50000 1.00000
  Cr4 Cr 0.33333 0.66667 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
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