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Nb8Ge

Alexandria ALEX

Alex-ID: agm005548337 · Space group: Fmmm (#69)

Basic Information

Formula
Nb8Ge
Alex-ID
agm005548337
Elements
2
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
161.83
ų
Cell a
4.6508
Å
Cell b
5.4681
Å
Cell c
7.4055
Å
α angle
82.33
°
β angle
71.70
°
γ angle
64.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8Ge
Nb
8.00 · 88.9%
Ge
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-85.9160
eV
Raw total energy
-85.9160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.3806
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB8_57_spg69

Decomposition

Nb2Ge Nb

Computed at

2023-05-29 10:54:50.308298

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: agm005548337).

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 agm005548337
data_agm005548337
_cell_length_a     4.65083
_cell_length_b     5.46813
_cell_length_c     7.40548
_cell_angle_alpha  82.32582
_cell_angle_beta   71.69876
_cell_angle_gamma  64.83240
_cell_volume       161.83092
_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 0.66280 0.00000 0.67440 1.00000
  Nb2 Nb 0.33720 1.00000 0.32560 1.00000
  Nb3 Nb 0.00002 0.33097 0.66898 1.00000
  Nb4 Nb 0.33067 0.33867 0.00000 1.00000
  Nb5 Nb 0.66900 0.33097 0.33102 1.00000
  Nb6 Nb 0.66933 0.66133 1.00000 1.00000
  Nb7 Nb 0.99998 0.66903 0.33102 1.00000
  Nb8 Nb 0.33100 0.66903 0.66898 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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