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Nb2CuGe

Alexandria ALEX

Alex-ID: agm003628652 · Space group: P2_1/m (#11)

Basic Information

Formula
Nb2CuGe
Alex-ID
agm003628652
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
128.99
ų
Cell a
3.7069
Å
Cell b
5.2644
Å
Cell c
7.0034
Å
α angle
109.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2CuGe
Nb
4.00 · 50.0%
Cu
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.2297
eV/atom
Corrected total energy
-59.6710
eV
Raw total energy
-59.6710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
4.4359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Nb2Ge Cu

Computed at

2022-04-14 08:46:42.046826

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: agm003628652).

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 agm003628652
data_agm003628652
_cell_length_a     3.70693
_cell_length_b     5.26436
_cell_length_c     7.00341
_cell_angle_alpha  109.30192
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.98686
_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 0.75000 0.18418 0.42126 1.00000
  Nb2 Nb 0.25000 0.81582 0.57874 1.00000
  Nb3 Nb 0.25000 0.81883 0.08062 1.00000
  Nb4 Nb 0.75000 0.18117 0.91938 1.00000
  Cu1 Cu 0.75000 0.65310 0.28846 1.00000
  Cu2 Cu 0.25000 0.34690 0.71154 1.00000
  Ge1 Ge 0.25000 0.35809 0.21403 1.00000
  Ge2 Ge 0.75000 0.64191 0.78597 1.00000
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