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NbReSi

Alexandria ALEX

Alex-ID: agm002242016 · Space group: Pnma (#62)

Basic Information

Formula
NbReSi
Alex-ID
agm002242016
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
185.28
ų
Cell a
3.9107
Å
Cell b
6.2724
Å
Cell c
7.5536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbReSi
Re
4.00 · 33.3%
Nb
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.4394
eV/atom
Corrected total energy
-117.0363
eV
Raw total energy
-117.0363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
7.0183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

NbReSi

Computed at

2018-07-23 13:29:36

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: agm002242016).

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 agm002242016
data_agm002242016
_cell_length_a     3.91070
_cell_length_b     6.27235
_cell_length_c     7.55359
_cell_angle_alpha  89.99992
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.28423
_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 0.86078 0.04628 1.00000
  Re2 Re 0.25000 0.36077 0.45372 1.00000
  Re3 Re 0.75000 0.63923 0.54628 1.00000
  Re4 Re 0.75000 0.13922 0.95372 1.00000
  Nb1 Nb 0.75000 0.52918 0.17439 1.00000
  Nb2 Nb 0.25000 0.97081 0.67439 1.00000
  Nb3 Nb 0.75000 0.02919 0.32561 1.00000
  Nb4 Nb 0.25000 0.47082 0.82561 1.00000
  Si1 Si 0.25000 0.24244 0.14142 1.00000
  Si2 Si 0.25000 0.74244 0.35858 1.00000
  Si3 Si 0.75000 0.75756 0.85858 1.00000
  Si4 Si 0.75000 0.25756 0.64142 1.00000
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