Navigation

HEAS Data Platform · Materials Science Database

Nb11Re

Alexandria ALEX

Alex-ID: agm063672709 · Space group: Immm (#71)

Basic Information

Formula
Nb11Re
Alex-ID
agm063672709
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.39
ų
Cell a
8.0008
Å
Cell b
8.0008
Å
Cell c
8.0008
Å
α angle
145.79
°
β angle
131.24
°
γ angle
60.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb11Re
Nb
11.00 · 91.7%
Re
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.0786
eV/atom
Corrected total energy
-124.1587
eV
Raw total energy
-124.1587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
16.1574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_33_spg5

Decomposition

Nb15Re Nb4Re

Computed at

2025-01-18 13:47:09

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: agm063672709).

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 agm063672709
data_agm063672709
_cell_length_a     8.00076
_cell_length_b     8.00076
_cell_length_c     8.00076
_cell_angle_alpha  145.79499
_cell_angle_beta   131.23586
_cell_angle_gamma  60.90942
_cell_volume       214.38975
_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
  Nb1 Nb 0.16687 0.16687 0.00000 1.00000
  Nb2 Nb 0.33482 0.83482 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Nb4 Nb 0.66518 0.16518 0.50000 1.00000
  Nb5 Nb 0.83313 0.83313 0.00000 1.00000
  Nb6 Nb 0.59059 0.33658 0.25401 1.00000
  Nb7 Nb 0.08257 0.33658 0.74599 1.00000
  Nb8 Nb 0.75646 0.00000 0.75646 1.00000
  Nb9 Nb 0.24354 0.00000 0.24354 1.00000
  Nb10 Nb 0.91743 0.66342 0.25401 1.00000
  Nb11 Nb 0.40941 0.66342 0.74599 1.00000
  Re1 Re 0.00000 0.50000 0.50000 1.00000
Get direct link