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NbGe3

Alexandria ALEX

Alex-ID: agm002152243 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NbGe3
Alex-ID
agm002152243
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
141.35
ų
Cell a
5.1086
Å
Cell b
5.6560
Å
Cell c
5.6575
Å
α angle
120.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbGe3
Nb
2.00 · 25.0%
Ge
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4468
eV/atom
Formation energy
0.1786
eV/atom
Corrected total energy
-46.4148
eV
Raw total energy
-46.4148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
5.6466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

NbGe2 Ge

Computed at

2018-05-29 08:43:43

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: agm002152243).

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 agm002152243
data_agm002152243
_cell_length_a     5.10864
_cell_length_b     5.65602
_cell_length_c     5.65746
_cell_angle_alpha  120.15442
_cell_angle_beta   90.00109
_cell_angle_gamma  89.99977
_cell_volume       141.34824
_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 0.25001 0.66680 0.33329 1.00000
  Nb2 Nb 0.74999 0.33320 0.66670 1.00000
  Ge1 Ge 0.75000 0.82651 0.17343 1.00000
  Ge2 Ge 0.75000 0.34646 0.17338 1.00000
  Ge3 Ge 0.75001 0.82656 0.65349 1.00000
  Ge4 Ge 0.24999 0.17349 0.82658 1.00000
  Ge5 Ge 0.24999 0.65354 0.82662 1.00000
  Ge6 Ge 0.24999 0.17344 0.34651 1.00000
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