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CeCu3Ni2

Alexandria ALEX

Alex-ID: agm040390230 · Space group: Cmmm (#65)

Basic Information

Formula
CeCu3Ni2
Alex-ID
agm040390230
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
87.93
ų
Cell a
5.0254
Å
Cell b
5.0254
Å
Cell c
3.9891
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCu3Ni2
Ce
1.00 · 16.7%
Cu
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.1794
eV/atom
Corrected total energy
-31.0581
eV
Raw total energy
-31.0581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
5.9111
Total magnetisation
0.5633
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

Ce2(CuNi)5 CeCu6 CeNi

Computed at

2024-09-14 11:19:12.885104

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: agm040390230).

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 agm040390230
data_agm040390230
_cell_length_a     5.02535
_cell_length_b     5.02535
_cell_length_c     3.98912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.21451
_cell_volume       87.92742
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.16875 0.83125 0.00000 1.00000
  Cu2 Cu 0.83125 0.16875 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
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