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Nd(YSi2)2

Alexandria ALEX

Alex-ID: agm012170602 · Space group: Immm (#71)

Basic Information

Formula
Nd(YSi2)2
Alex-ID
agm012170602
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
147.72
ų
Cell a
9.2706
Å
Cell b
9.2706
Å
Cell c
9.2706
Å
α angle
155.69
°
β angle
153.20
°
γ angle
36.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(YSi2)2
Nd
1.00 · 14.3%
Y
2.00 · 28.6%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7746
eV/atom
Corrected total energy
-44.8070
eV
Raw total energy
-44.8070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_593_spg12

Decomposition

Y3Si4 Nd10Si17 YSi

Computed at

2025-01-16 05:10:38

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: agm012170602).

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 agm012170602
data_agm012170602
_cell_length_a     9.27065
_cell_length_b     9.27065
_cell_length_c     9.27065
_cell_angle_alpha  155.68820
_cell_angle_beta   153.19686
_cell_angle_gamma  36.49781
_cell_volume       147.72242
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.31690 0.81690 0.50000 1.00000
  Y2 Y 0.68310 0.18310 0.50000 1.00000
  Si1 Si 0.14969 0.64969 0.50000 1.00000
  Si2 Si 0.85031 0.35031 0.50000 1.00000
  Si3 Si 0.06719 0.06719 0.00000 1.00000
  Si4 Si 0.93281 0.93281 0.00000 1.00000
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