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Ce2NdSi

Alexandria ALEX

Alex-ID: agm003617153 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2NdSi
Alex-ID
agm003617153
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
220.19
ų
Cell a
3.9639
Å
Cell b
5.9446
Å
Cell c
9.9113
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdSi
Ce
4.00 · 50.0%
Nd
2.00 · 25.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.3281
eV/atom
Corrected total energy
-46.7512
eV
Raw total energy
-46.7511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.3656
Total magnetisation
0.3215
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

CeNdSi Ce

Computed at

2022-04-15 03:04:47.200229

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: agm003617153).

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 agm003617153
data_agm003617153
_cell_length_a     3.96388
_cell_length_b     5.94465
_cell_length_c     9.91131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.47524
_cell_volume       220.18670
_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 0.33261 0.66522 0.96915 1.00000
  Ce2 Ce 0.66739 0.33478 0.03085 1.00000
  Ce3 Ce 0.66739 0.33478 0.46915 1.00000
  Ce4 Ce 0.33261 0.66522 0.53085 1.00000
  Nd1 Nd 0.95247 0.90493 0.25000 1.00000
  Nd2 Nd 0.04753 0.09507 0.75000 1.00000
  Si1 Si 0.24131 0.48262 0.25000 1.00000
  Si2 Si 0.75869 0.51738 0.75000 1.00000
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