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Nb12Cu3Ge

Alexandria ALEX

Alex-ID: agm044005385 · Space group: Pmmm (#47)

Basic Information

Formula
Nb12Cu3Ge
Alex-ID
agm044005385
Elements
3
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
273.91
ų
Cell a
5.1635
Å
Cell b
5.1633
Å
Cell c
10.2739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb12Cu3Ge
Nb
12.00 · 75.0%
Cu
3.00 · 18.8%
Ge
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
0.0039
eV/atom
Corrected total energy
-137.8722
eV
Raw total energy
-137.8722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0893
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C12_4_spg47

Decomposition

Nb2Ge Nb Cu

Computed at

2024-10-22 07:00:30.642741

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: agm044005385).

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 agm044005385
data_agm044005385
_cell_length_a     5.16354
_cell_length_b     5.16326
_cell_length_c     10.27390
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.90955
_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 0.50000 0.00000 0.37195 1.00000
  Nb2 Nb 0.50000 0.00000 0.87712 1.00000
  Nb3 Nb 0.74923 0.50000 0.00000 1.00000
  Nb4 Nb 0.74915 0.50000 0.50000 1.00000
  Nb5 Nb 0.00000 0.74846 0.25105 1.00000
  Nb6 Nb 0.00000 0.74846 0.74895 1.00000
  Nb7 Nb 0.50000 0.00000 0.12288 1.00000
  Nb8 Nb 0.50000 0.00000 0.62805 1.00000
  Nb9 Nb 0.25077 0.50000 0.00000 1.00000
  Nb10 Nb 0.25085 0.50000 0.50000 1.00000
  Nb11 Nb 0.00000 0.25154 0.25105 1.00000
  Nb12 Nb 0.00000 0.25154 0.74895 1.00000
  Cu1 Cu 0.50000 0.50000 0.24988 1.00000
  Cu2 Cu 0.50000 0.50000 0.75012 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
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