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NdSiI

Alexandria ALEX

Alex-ID: agm003598516 · Space group: C2/m (#12)

Basic Information

Formula
NdSiI
Alex-ID
agm003598516
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.17
ų
Cell a
4.0087
Å
Cell b
4.0087
Å
Cell c
14.2258
Å
α angle
94.29
°
β angle
81.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSiI
Nd
2.00 · 33.3%
Si
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
-0.9079
eV/atom
Corrected total energy
-28.9382
eV
Raw total energy
-28.9382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2253
eV
DOS at Fermi level
4.4360
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_3147_spg2

Decomposition

NdSiI

Computed at

2022-03-02 14:35:24.399066

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: agm003598516).

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 agm003598516
data_agm003598516
_cell_length_a     4.00870
_cell_length_b     4.00866
_cell_length_c     14.22581
_cell_angle_alpha  94.28571
_cell_angle_beta   81.90034
_cell_angle_gamma  59.99967
_cell_volume       193.16908
_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
  Nd1 Nd 0.82217 0.03984 0.31583 1.00000
  Nd2 Nd 0.17783 0.96016 0.68417 1.00000
  Si1 Si 0.63738 0.19055 0.53469 1.00000
  Si2 Si 0.36262 0.80945 0.46531 1.00000
  I1 I 0.28794 0.26523 0.15889 1.00000
  I2 I 0.71206 0.73477 0.84111 1.00000
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