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CrCu4NiSn2

Alexandria ALEX

Alex-ID: agm005490279 · Space group: R-3m (#166)

Basic Information

Formula
CrCu4NiSn2
Alex-ID
agm005490279
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.32
ų
Cell a
7.5364
Å
Cell b
7.5364
Å
Cell c
7.5364
Å
α angle
33.69
°
β angle
33.69
°
γ angle
33.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCu4NiSn2
Cr
1.00 · 12.5%
Cu
4.00 · 50.0%
Ni
1.00 · 12.5%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2249
eV/atom
Formation energy
0.1586
eV/atom
Corrected total energy
-38.7839
eV
Raw total energy
-38.7839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
3.8818
Total magnetisation
3.5660
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Cr Cu NiSn2

Computed at

2023-03-18 19:34:33.422938

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: agm005490279).

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 agm005490279
data_agm005490279
_cell_length_a     7.53641
_cell_length_b     7.53641
_cell_length_c     7.53641
_cell_angle_alpha  33.68724
_cell_angle_beta   33.68724
_cell_angle_gamma  33.68724
_cell_volume       117.32271
_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 0.00000 1.00000
  Cu1 Cu 0.62155 0.62155 0.62155 1.00000
  Cu2 Cu 0.12738 0.12738 0.12738 1.00000
  Cu3 Cu 0.37845 0.37845 0.37845 1.00000
  Cu4 Cu 0.87262 0.87262 0.87262 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.25068 0.25068 0.25068 1.00000
  Sn2 Sn 0.74932 0.74932 0.74932 1.00000
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