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Ce2CuSi5Ni2

Alexandria ALEX

Alex-ID: agm047202141 · Space group: Ibam (#72)

Basic Information

Formula
Ce2CuSi5Ni2
Alex-ID
agm047202141
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
319.45
ų
Cell a
8.0356
Å
Cell b
8.0356
Å
Cell c
8.0356
Å
α angle
137.79
°
β angle
107.01
°
γ angle
88.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CuSi5Ni2
Ce
4.00 · 20.0%
Cu
2.00 · 10.0%
Si
10.00 · 50.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.6809
eV/atom
Corrected total energy
-123.0387
eV
Raw total energy
-123.0387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.7046
Total magnetisation
1.8756
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Ce3Si7Ni3 Ce2Si5Ni3 Ce(CuSi)2 Si

Computed at

2024-09-25 04:56:50.099253

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: agm047202141).

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 agm047202141
data_agm047202141
_cell_length_a     8.03555
_cell_length_b     8.03555
_cell_length_c     8.03555
_cell_angle_alpha  137.79298
_cell_angle_beta   107.01005
_cell_angle_gamma  88.09389
_cell_volume       319.44871
_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 0.38521 0.12697 0.25824 1.00000
  Ce2 Ce 0.86873 0.62697 0.24176 1.00000
  Ce3 Ce 0.61479 0.87303 0.74176 1.00000
  Ce4 Ce 0.13127 0.37303 0.75824 1.00000
  Cu1 Cu 0.00000 0.75000 0.75000 1.00000
  Cu2 Cu 0.00000 0.25000 0.25000 1.00000
  Si1 Si 0.73481 0.38384 0.35097 1.00000
  Si2 Si 0.03287 0.88384 0.14903 1.00000
  Si3 Si 0.26519 0.61616 0.64903 1.00000
  Si4 Si 0.96713 0.11616 0.85097 1.00000
  Si5 Si 0.50000 0.25000 0.75000 1.00000
  Si6 Si 0.50000 0.75000 0.25000 1.00000
  Si7 Si 0.24348 0.99348 0.75000 1.00000
  Si8 Si 0.75652 0.00652 0.25000 1.00000
  Si9 Si 0.75652 0.50652 0.75000 1.00000
  Si10 Si 0.24348 0.49348 0.25000 1.00000
  Ni1 Ni 0.48052 0.36912 0.11140 1.00000
  Ni2 Ni 0.25772 0.86912 0.38860 1.00000
  Ni3 Ni 0.51948 0.63088 0.88860 1.00000
  Ni4 Ni 0.74228 0.13088 0.61140 1.00000
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