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CeNd3Si8

Alexandria ALEX

Alex-ID: agm005274248 · Space group: P-4m2 (#115)

Basic Information

Formula
CeNd3Si8
Alex-ID
agm005274248
Elements
3
Sites
12
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
244.72
ų
Cell a
4.1487
Å
Cell b
4.1487
Å
Cell c
14.2183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3Si8
Ce
1.00 · 8.3%
Nd
3.00 · 25.0%
Si
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.6129
eV/atom
Corrected total energy
-70.9900
eV
Raw total energy
-70.9900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3014
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB3C8_102_spg115

Decomposition

Nd4Si7 CeSi2 Si

Computed at

2023-05-06 05:35:58.833127

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: agm005274248).

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 agm005274248
data_agm005274248
_cell_length_a     4.14867
_cell_length_b     4.14867
_cell_length_c     14.21826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.71738
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.75059 1.00000
  Nd3 Nd 0.50000 0.00000 0.24941 1.00000
  Si1 Si 0.50000 0.50000 0.91790 1.00000
  Si2 Si 0.00000 0.00000 0.41605 1.00000
  Si3 Si 0.50000 0.00000 0.83647 1.00000
  Si4 Si 0.00000 0.50000 0.33167 1.00000
  Si5 Si 0.50000 0.50000 0.08210 1.00000
  Si6 Si 0.00000 0.00000 0.58395 1.00000
  Si7 Si 0.50000 0.00000 0.66833 1.00000
  Si8 Si 0.00000 0.50000 0.16353 1.00000
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