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Nd(ReSi)3

Alexandria ALEX

Alex-ID: agm005401079 · Space group: Pm-3n (#223)

Basic Information

Formula
Nd(ReSi)3
Alex-ID
agm005401079
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
291.07
ų
Cell a
6.6272
Å
Cell b
6.6272
Å
Cell c
6.6272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(ReSi)3
Re
6.00 · 42.9%
Si
6.00 · 42.9%
Nd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.8682
eV/atom
Formation energy
0.3801
eV/atom
Corrected total energy
-111.4497
eV
Raw total energy
-111.4497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6245
Total magnetisation
0.1510
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Nd2Re3Si5 Nd(Re2Si)2 Re4Si7

Computed at

2022-10-06 10:33:40

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: agm005401079).

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 agm005401079
data_agm005401079
_cell_length_a     6.62722
_cell_length_b     6.62722
_cell_length_c     6.62722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.06774
_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
  Re1 Re 0.25000 0.00000 0.50000 1.00000
  Re2 Re 0.00000 0.50000 0.25000 1.00000
  Re3 Re 0.50000 0.75000 0.00000 1.00000
  Re4 Re 0.75000 0.00000 0.50000 1.00000
  Re5 Re 0.00000 0.50000 0.75000 1.00000
  Re6 Re 0.50000 0.25000 0.00000 1.00000
  Si1 Si 0.00000 0.25000 0.50000 1.00000
  Si2 Si 0.00000 0.75000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.75000 1.00000
  Si4 Si 0.75000 0.50000 0.00000 1.00000
  Si5 Si 0.50000 0.00000 0.25000 1.00000
  Si6 Si 0.25000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
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