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Nd2Si3Ir

Alexandria ALEX

Alex-ID: agm003427870 · Space group: Fmmm (#69)

Basic Information

Formula
Nd2Si3Ir
Alex-ID
agm003427870
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
250.53
ų
Cell a
5.9263
Å
Cell b
5.9263
Å
Cell c
8.3040
Å
α angle
111.50
°
β angle
111.50
°
γ angle
88.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Si3Ir
Nd
4.00 · 33.3%
Si
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8833
eV/atom
Corrected total energy
-79.9498
eV
Raw total energy
-79.9498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.4706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

Nd2Si3Ir

Computed at

2022-02-14 15:28:58.571198

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: agm003427870).

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 agm003427870
data_agm003427870
_cell_length_a     5.92627
_cell_length_b     5.92627
_cell_length_c     8.30397
_cell_angle_alpha  111.49582
_cell_angle_beta   111.49582
_cell_angle_gamma  88.45833
_cell_volume       250.53191
_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 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.74865 0.74865 1.00000 1.00000
  Nd3 Nd 0.75000 0.25000 0.50000 1.00000
  Nd4 Nd 0.25135 0.25135 0.00000 1.00000
  Si1 Si 0.33404 0.83379 0.16783 1.00000
  Si2 Si 0.16621 0.66596 0.83217 1.00000
  Si3 Si 0.66596 0.16621 0.83217 1.00000
  Si4 Si 0.83379 0.33404 0.16783 1.00000
  Si5 Si 0.16728 0.16728 0.33457 1.00000
  Si6 Si 0.83272 0.83272 0.66543 1.00000
  Ir1 Ir 0.66637 0.66637 0.33273 1.00000
  Ir2 Ir 0.33363 0.33363 0.66727 1.00000
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