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Ce3Cu9Ni2

Alexandria ALEX

Alex-ID: agm005602774 · Space group: Immm (#71)

Basic Information

Formula
Ce3Cu9Ni2
Alex-ID
agm005602774
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.20
ų
Cell a
4.2156
Å
Cell b
7.7231
Å
Cell c
7.7231
Å
α angle
70.34
°
β angle
74.16
°
γ angle
74.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cu9Ni2
Ce
3.00 · 21.4%
Cu
9.00 · 64.3%
Ni
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.1036
eV/atom
Corrected total energy
-68.2589
eV
Raw total energy
-68.2589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.3210
Total magnetisation
1.3124
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Ce2(CuNi)5 CeCu6 CeNi

Computed at

2023-06-16 13:27:54.084292

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: agm005602774).

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 agm005602774
data_agm005602774
_cell_length_a     4.21558
_cell_length_b     7.72307
_cell_length_c     7.72307
_cell_angle_alpha  70.34290
_cell_angle_beta   74.16185
_cell_angle_gamma  74.16185
_cell_volume       223.20064
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.69419 0.30581 0.30581 1.00000
  Ce3 Ce 0.30581 0.69419 0.69419 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.66774 0.97757 0.68694 1.00000
  Cu3 Cu 0.33226 0.02243 0.31306 1.00000
  Cu4 Cu 0.66774 0.68694 0.97757 1.00000
  Cu5 Cu 0.33226 0.31306 0.02243 1.00000
  Cu6 Cu 0.88162 0.83998 0.39678 1.00000
  Cu7 Cu 0.11838 0.16002 0.60322 1.00000
  Cu8 Cu 0.88162 0.39678 0.83998 1.00000
  Cu9 Cu 0.11838 0.60322 0.16002 1.00000
  Ni1 Ni 0.50000 0.32308 0.67692 1.00000
  Ni2 Ni 0.50000 0.67692 0.32308 1.00000
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