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CeCuNi

Alexandria ALEX

Alex-ID: agm005274569 · Space group: C2/m (#12)

Basic Information

Formula
CeCuNi
Alex-ID
agm005274569
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.25
ų
Cell a
5.0455
Å
Cell b
5.0455
Å
Cell c
6.8562
Å
α angle
59.43
°
β angle
59.43
°
γ angle
46.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCuNi
Ce
2.00 · 33.3%
Cu
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.2381
eV/atom
Corrected total energy
-33.1838
eV
Raw total energy
-33.1838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
7.8376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

Ce2(CuNi)5 CeCu6 CeNi

Computed at

2023-04-20 21:58:49.246651

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: agm005274569).

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 agm005274569
data_agm005274569
_cell_length_a     5.04547
_cell_length_b     5.04547
_cell_length_c     6.85623
_cell_angle_alpha  59.42677
_cell_angle_beta   59.42677
_cell_angle_gamma  46.38216
_cell_volume       105.24937
_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
  Ce1 Ce 0.44206 0.44206 0.79625 1.00000
  Ce2 Ce 0.55794 0.55794 0.20375 1.00000
  Cu1 Cu 0.82080 0.82080 0.57135 1.00000
  Cu2 Cu 0.17920 0.17920 0.42865 1.00000
  Ni1 Ni 0.15092 0.15092 0.82397 1.00000
  Ni2 Ni 0.84908 0.84908 0.17603 1.00000
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