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Nd2(Si2Ir3)3

Alexandria ALEX

Alex-ID: agm005654232 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Nd2(Si2Ir3)3
Alex-ID
agm005654232
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
299.35
ų
Cell a
5.6572
Å
Cell b
5.6572
Å
Cell c
10.8004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(Si2Ir3)3
Nd
2.00 · 11.8%
Si
6.00 · 35.3%
Ir
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1944
eV/atom
Formation energy
-0.6975
eV/atom
Corrected total energy
-133.6891
eV
Raw total energy
-133.6891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Nd6Si19Ir30 Nd(SiIr)2 Si5Ir4

Computed at

2023-06-18 20:09:24.994615

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: agm005654232).

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 agm005654232
data_agm005654232
_cell_length_a     5.65721
_cell_length_b     5.65721
_cell_length_c     10.80039
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       299.34670
_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 0.00000 0.00000 0.69213 1.00000
  Nd2 Nd 0.00000 0.00000 0.30787 1.00000
  Si1 Si 0.33333 0.66667 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.00000 1.00000
  Si3 Si 0.33333 0.66667 0.66632 1.00000
  Si4 Si 0.66667 0.33333 0.66632 1.00000
  Si5 Si 0.66667 0.33333 0.33368 1.00000
  Si6 Si 0.33333 0.66667 0.33368 1.00000
  Ir1 Ir 0.50000 0.00000 0.83350 1.00000
  Ir2 Ir 0.00000 0.50000 0.83350 1.00000
  Ir3 Ir 0.50000 0.50000 0.83350 1.00000
  Ir4 Ir 0.50000 0.00000 0.16650 1.00000
  Ir5 Ir 0.00000 0.50000 0.16650 1.00000
  Ir6 Ir 0.50000 0.50000 0.16650 1.00000
  Ir7 Ir 0.50000 0.00000 0.50000 1.00000
  Ir8 Ir 0.00000 0.50000 0.50000 1.00000
  Ir9 Ir 0.50000 0.50000 0.50000 1.00000
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