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Ce3Si4Ni7

Alexandria ALEX

Alex-ID: agm005696303 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Si4Ni7
Alex-ID
agm005696303
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.56
ų
Cell a
4.0042
Å
Cell b
7.8028
Å
Cell c
7.5976
Å
α angle
70.89
°
β angle
74.72
°
γ angle
75.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Si4Ni7
Ce
3.00 · 21.4%
Si
4.00 · 28.6%
Ni
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.6434
eV/atom
Corrected total energy
-88.9885
eV
Raw total energy
-88.9885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
12.8204
Total magnetisation
0.2277
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Ce3(SiNi)4 CeSiNi4 Ce(SiNi)2

Computed at

2023-06-29 21:10:17.331499

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: agm005696303).

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 agm005696303
data_agm005696303
_cell_length_a     4.00422
_cell_length_b     7.80278
_cell_length_c     7.59762
_cell_angle_alpha  70.89283
_cell_angle_beta   74.72108
_cell_angle_gamma  75.13222
_cell_volume       212.56309
_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 0.31571 0.18696 0.18163 1.00000
  Ce2 Ce 0.68429 0.81304 0.81837 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.67049 0.47691 0.18211 1.00000
  Si2 Si 0.32951 0.52309 0.81789 1.00000
  Si3 Si 0.88098 0.89705 0.34100 1.00000
  Si4 Si 0.11902 0.10295 0.65900 1.00000
  Ni1 Ni 0.68264 0.18458 0.45013 1.00000
  Ni2 Ni 0.50235 0.21754 0.77777 1.00000
  Ni3 Ni 0.12924 0.64051 0.10100 1.00000
  Ni4 Ni 0.31736 0.81542 0.54987 1.00000
  Ni5 Ni 0.87076 0.35949 0.89900 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.49765 0.78246 0.22223 1.00000
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