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Nd6ZnSi2

Alexandria ALEX

Alex-ID: agm005695733 · Space group: Immm (#71)

Basic Information

Formula
Nd6ZnSi2
Alex-ID
agm005695733
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
513.64
ų
Cell a
8.7415
Å
Cell b
8.7415
Å
Cell c
8.7415
Å
α angle
107.34
°
β angle
110.08
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6ZnSi2
Nd
12.00 · 66.7%
Zn
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.3993
eV/atom
Corrected total energy
-88.7045
eV
Raw total energy
-88.7045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
15.4900
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Nd2Zn Nd3Si2 Nd

Computed at

2023-07-09 13:54:37.450123

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: agm005695733).

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 agm005695733
data_agm005695733
_cell_length_a     8.74149
_cell_length_b     8.74150
_cell_length_c     8.74149
_cell_angle_alpha  107.33938
_cell_angle_beta   110.08217
_cell_angle_gamma  111.01434
_cell_volume       513.63694
_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 0.44246 0.26680 0.17566 1.00000
  Nd2 Nd 0.55754 0.73320 0.82434 1.00000
  Nd3 Nd 0.90886 0.73320 0.17566 1.00000
  Nd4 Nd 0.09114 0.26680 0.82434 1.00000
  Nd5 Nd 0.19915 0.75020 0.94935 1.00000
  Nd6 Nd 0.80085 0.24980 0.05065 1.00000
  Nd7 Nd 0.80085 0.75020 0.55106 1.00000
  Nd8 Nd 0.19915 0.24980 0.44894 1.00000
  Nd9 Nd 0.29398 0.96834 0.67437 1.00000
  Nd10 Nd 0.70602 0.03166 0.32563 1.00000
  Nd11 Nd 0.70602 0.38039 0.67437 1.00000
  Nd12 Nd 0.29398 0.61961 0.32563 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38522 0.88522 1.00000
  Si2 Si 0.50000 0.61478 0.11478 1.00000
  Si3 Si 0.36377 0.00000 0.36377 1.00000
  Si4 Si 0.63623 1.00000 0.63623 1.00000
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