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Nd3Re3Si8

Alexandria ALEX

Alex-ID: agm003375853 · Space group: Immm (#71)

Basic Information

Formula
Nd3Re3Si8
Alex-ID
agm003375853
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.03
ų
Cell a
4.2090
Å
Cell b
8.0388
Å
Cell c
8.0388
Å
α angle
76.13
°
β angle
74.82
°
γ angle
74.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Re3Si8
Nd
3.00 · 21.4%
Re
3.00 · 21.4%
Si
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2292
eV/atom
Formation energy
-0.3438
eV/atom
Corrected total energy
-99.8588
eV
Raw total energy
-99.8588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
6.8268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_34_spg71

Decomposition

Nd3Si4 Nd2Re3Si5 Re4Si7

Computed at

2022-02-09 00:24:12.521745

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: agm003375853).

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 agm003375853
data_agm003375853
_cell_length_a     4.20897
_cell_length_b     8.03875
_cell_length_c     8.03875
_cell_angle_alpha  76.12771
_cell_angle_beta   74.82354
_cell_angle_gamma  74.82354
_cell_volume       249.03220
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.81574 0.18426 0.18426 1.00000
  Nd3 Nd 0.18426 0.81574 0.81574 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.77345 0.22655 1.00000
  Re3 Re 0.00000 0.22655 0.77345 1.00000
  Si1 Si 0.62000 0.08925 0.67075 1.00000
  Si2 Si 0.38000 0.91075 0.32925 1.00000
  Si3 Si 0.62000 0.67075 0.08925 1.00000
  Si4 Si 0.38000 0.32925 0.91075 1.00000
  Si5 Si 0.83332 0.80149 0.53187 1.00000
  Si6 Si 0.16668 0.19851 0.46813 1.00000
  Si7 Si 0.83332 0.53187 0.80149 1.00000
  Si8 Si 0.16668 0.46813 0.19851 1.00000
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