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Ce5(CuNi6)2

Alexandria ALEX

Alex-ID: agm005684499 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(CuNi6)2
Alex-ID
agm005684499
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.64
ų
Cell a
6.0838
Å
Cell b
6.5173
Å
Cell c
8.1387
Å
α angle
66.40
°
β angle
85.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(CuNi6)2
Ce
5.00 · 26.3%
Cu
2.00 · 10.5%
Ni
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.2460
eV/atom
Corrected total energy
-112.0702
eV
Raw total energy
-112.0701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
20.9313
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

CeCu2Ni3 CeNi3 CeNi

Computed at

2023-06-26 03:23:26.153846

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: agm005684499).

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 agm005684499
data_agm005684499
_cell_length_a     6.08378
_cell_length_b     6.51729
_cell_length_c     8.13874
_cell_angle_alpha  66.39761
_cell_angle_beta   85.54619
_cell_angle_gamma  90.00000
_cell_volume       294.64044
_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 0.58744 0.76195 0.47610 1.00000
  Ce2 Ce 0.05712 0.67560 0.64879 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.94288 0.32440 0.35121 1.00000
  Ce5 Ce 0.41256 0.23805 0.52390 1.00000
  Cu1 Cu 0.00000 0.73866 0.00000 1.00000
  Cu2 Cu 1.00000 0.26134 1.00000 1.00000
  Ni1 Ni 0.09974 0.12265 0.75470 1.00000
  Ni2 Ni 0.76068 0.33118 0.71591 1.00000
  Ni3 Ni 0.76068 0.95292 0.71591 1.00000
  Ni4 Ni 0.36746 0.39914 0.81298 1.00000
  Ni5 Ni 0.36746 0.78788 0.81298 1.00000
  Ni6 Ni 0.69113 0.54845 0.90309 1.00000
  Ni7 Ni 0.30887 0.45155 0.09691 1.00000
  Ni8 Ni 0.63254 0.60086 0.18702 1.00000
  Ni9 Ni 0.63254 0.21212 0.18702 1.00000
  Ni10 Ni 0.23932 0.66882 0.28409 1.00000
  Ni11 Ni 0.23932 0.04708 0.28409 1.00000
  Ni12 Ni 0.90026 0.87735 0.24530 1.00000
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