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Ce3(NdSi2)2

Alexandria ALEX

Alex-ID: agm005680161 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce3(NdSi2)2
Alex-ID
agm005680161
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
449.27
ų
Cell a
7.7028
Å
Cell b
7.7838
Å
Cell c
7.8088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(NdSi2)2
Ce
6.00 · 33.3%
Nd
4.00 · 22.2%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.6351
eV/atom
Corrected total energy
-109.5084
eV
Raw total energy
-109.5083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
32.7139
Total magnetisation
5.0327
μB

Additional Information

Prototype ID

A2B3C4_1306_spg14

Decomposition

Ce5Si3 NdSi CeSi

Computed at

2023-06-30 23:03:09.698047

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: agm005680161).

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 agm005680161
data_agm005680161
_cell_length_a     7.70276
_cell_length_b     7.78377
_cell_length_c     7.80877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.34338
_cell_volume       449.26822
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.75137 0.24530 0.81320 1.00000
  Ce4 Ce 0.74863 0.75470 0.31320 1.00000
  Ce5 Ce 0.24863 0.75470 0.18680 1.00000
  Ce6 Ce 0.25137 0.24530 0.68680 1.00000
  Nd1 Nd 0.58949 0.20297 0.31819 1.00000
  Nd2 Nd 0.91051 0.79703 0.81819 1.00000
  Nd3 Nd 0.41051 0.79703 0.68181 1.00000
  Nd4 Nd 0.08949 0.20297 0.18181 1.00000
  Si1 Si 0.88498 0.08025 0.52574 1.00000
  Si2 Si 0.61502 0.91975 0.02574 1.00000
  Si3 Si 0.11502 0.91975 0.47426 1.00000
  Si4 Si 0.38498 0.08025 0.97426 1.00000
  Si5 Si 0.88199 0.49229 0.11407 1.00000
  Si6 Si 0.61801 0.50771 0.61407 1.00000
  Si7 Si 0.11801 0.50771 0.88593 1.00000
  Si8 Si 0.38199 0.49229 0.38593 1.00000
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