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Nb(ReSi)2

Alexandria ALEX

Alex-ID: agm002316092 · Space group: P2_1/m (#11)

Basic Information

Formula
Nb(ReSi)2
Alex-ID
agm002316092
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
159.32
ų
Cell a
3.8512
Å
Cell b
3.8558
Å
Cell c
11.5718
Å
α angle
109.44
°
β angle
99.92
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(ReSi)2
Re
4.00 · 40.0%
Nb
2.00 · 20.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3102
eV/atom
Formation energy
-0.1417
eV/atom
Corrected total energy
-93.0413
eV
Raw total energy
-93.0413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
4.9167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_198_spg12

Decomposition

Re2Si NbReSi Re4Si7

Computed at

2023-03-26 19:49:15.002482

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: agm002316092).

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 agm002316092
data_agm002316092
_cell_length_a     3.85124
_cell_length_b     3.85583
_cell_length_c     11.57184
_cell_angle_alpha  109.43979
_cell_angle_beta   99.91536
_cell_angle_gamma  89.99273
_cell_volume       159.31920
_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 0.95649 0.15887 0.41113 1.00000
  Re2 Re 0.54612 0.33173 0.58403 1.00000
  Re3 Re 0.04963 0.83564 0.58816 1.00000
  Re4 Re 0.46003 0.66261 0.41526 1.00000
  Nb1 Nb 0.66252 0.05480 0.80775 1.00000
  Nb2 Nb 0.34394 0.94094 0.19160 1.00000
  Si1 Si 0.82416 0.30090 0.04858 1.00000
  Si2 Si 0.18550 0.70306 0.95069 1.00000
  Si3 Si 0.12508 0.48195 0.73502 1.00000
  Si4 Si 0.88105 0.51250 0.26421 1.00000
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