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Sc3Cu2Ni3

Alexandria ALEX

Alex-ID: agm009202425 · Space group: Immm (#71)

Basic Information

Formula
Sc3Cu2Ni3
Alex-ID
agm009202425
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.21
ų
Cell a
9.0450
Å
Cell b
9.0450
Å
Cell c
9.0450
Å
α angle
159.15
°
β angle
153.06
°
γ angle
34.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cu2Ni3
Sc
3.00 · 37.5%
Cu
2.00 · 25.0%
Ni
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.3396
eV/atom
Corrected total energy
-47.3832
eV
Raw total energy
-47.3832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1893
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Sc2CuNi3 Sc2Cu7 ScNi

Computed at

2024-05-09 05:10:41.641427

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: agm009202425).

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 agm009202425
data_agm009202425
_cell_length_a     9.04497
_cell_length_b     9.04497
_cell_length_c     9.04497
_cell_angle_alpha  159.15284
_cell_angle_beta   153.05503
_cell_angle_gamma  34.31251
_cell_volume       119.21367
_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
  Sc1 Sc 0.86836 0.36836 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.13164 0.63164 0.50000 1.00000
  Cu1 Cu 0.74029 0.74029 0.00000 1.00000
  Cu2 Cu 0.25971 0.25971 0.00000 1.00000
  Ni1 Ni 0.37487 0.87487 0.50000 1.00000
  Ni2 Ni 0.62513 0.12513 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
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