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Nb8Sn2Ge

Alexandria ALEX

Alex-ID: agm003525971 · Space group: C2/m (#12)

Basic Information

Formula
Nb8Sn2Ge
Alex-ID
agm003525971
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.08
ų
Cell a
4.8650
Å
Cell b
5.3003
Å
Cell c
8.3446
Å
α angle
94.65
°
β angle
106.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8Sn2Ge
Nb
8.00 · 72.7%
Sn
2.00 · 18.2%
Ge
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.1697
eV/atom
Corrected total energy
-95.0474
eV
Raw total energy
-95.0474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
8.2335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_306_spg12

Decomposition

Nb2Ge Nb3Sn

Computed at

2022-03-15 08:21:13.295204

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: agm003525971).

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 agm003525971
data_agm003525971
_cell_length_a     4.86496
_cell_length_b     5.30026
_cell_length_c     8.34460
_cell_angle_alpha  94.64923
_cell_angle_beta   106.94799
_cell_angle_gamma  90.00000
_cell_volume       205.08492
_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 0.41329 0.47777 0.82658 1.00000
  Nb2 Nb 0.67180 0.09935 0.34361 1.00000
  Nb3 Nb 0.76659 0.66212 0.53318 1.00000
  Nb4 Nb 0.04429 0.25350 0.08857 1.00000
  Nb5 Nb 0.23341 0.33788 0.46682 1.00000
  Nb6 Nb 0.32820 0.90065 0.65639 1.00000
  Nb7 Nb 0.58671 0.52223 0.17342 1.00000
  Nb8 Nb 0.95571 0.74650 0.91143 1.00000
  Sn1 Sn 0.85364 0.20650 0.70727 1.00000
  Sn2 Sn 0.14636 0.79350 0.29273 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
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