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NdZnSi

Alexandria ALEX

Alex-ID: agm070099359 · Space group: Imma (#74)

Basic Information

Formula
NdZnSi
Alex-ID
agm070099359
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
127.68
ų
Cell a
7.9796
Å
Cell b
7.9796
Å
Cell c
7.9796
Å
α angle
151.95
°
β angle
147.60
°
γ angle
43.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZnSi
Nd
2.00 · 33.3%
Zn
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.6073
eV/atom
Corrected total energy
-26.5912
eV
Raw total energy
-26.5912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0784
eV
DOS at Fermi level
3.0553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_628_spg12

Decomposition

NdZnSi

Computed at

2025-04-14 00:20:29

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: agm070099359).

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 agm070099359
data_agm070099359
_cell_length_a     7.97957
_cell_length_b     7.97957
_cell_length_c     7.97957
_cell_angle_alpha  151.94848
_cell_angle_beta   147.60421
_cell_angle_gamma  43.37350
_cell_volume       127.67601
_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 0.38757 0.13757 0.25000 1.00000
  Nd2 Nd 0.61243 0.86243 0.75000 1.00000
  Zn1 Zn 0.78729 0.53729 0.25000 1.00000
  Zn2 Zn 0.21271 0.46271 0.75000 1.00000
  Si1 Si 0.95314 0.70314 0.25000 1.00000
  Si2 Si 0.04686 0.29686 0.75000 1.00000
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