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Nb5Ge3

Alexandria ALEX

Alex-ID: agm005278939 · Space group: I4/mcm (#140)

Basic Information

Formula
Nb5Ge3
Alex-ID
agm005278939
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
278.33
ų
Cell a
7.7813
Å
Cell b
7.7813
Å
Cell c
7.7813
Å
α angle
96.33
°
β angle
96.33
°
γ angle
141.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Ge3
Nb
10.00 · 62.5%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2830
eV/atom
Formation energy
-0.2229
eV/atom
Corrected total energy
-131.9685
eV
Raw total energy
-131.9685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.8882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_148_spg140

Decomposition

Nb5Ge3

Computed at

2023-05-07 02:55:45.944040

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: agm005278939).

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 agm005278939
data_agm005278939
_cell_length_a     7.78126
_cell_length_b     7.78126
_cell_length_c     7.78126
_cell_angle_alpha  96.32642
_cell_angle_beta   96.32642
_cell_angle_gamma  141.22531
_cell_volume       278.32523
_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 0.06915 0.77700 0.84615 1.00000
  Nb2 Nb 0.77700 0.93085 0.70786 1.00000
  Nb3 Nb 0.93085 0.22300 0.15385 1.00000
  Nb4 Nb 0.43085 0.27700 0.70786 1.00000
  Nb5 Nb 0.50000 0.00000 0.50000 1.00000
  Nb6 Nb 0.27700 0.56915 0.84615 1.00000
  Nb7 Nb 0.72300 0.43085 0.15385 1.00000
  Nb8 Nb 0.22300 0.06915 0.29214 1.00000
  Nb9 Nb 0.56915 0.72300 0.29214 1.00000
  Nb10 Nb 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.32131 0.82131 0.14262 1.00000
  Ge2 Ge 0.67869 0.17869 0.85738 1.00000
  Ge3 Ge 0.82131 0.67869 0.50000 1.00000
  Ge4 Ge 0.17869 0.32131 0.50000 1.00000
  Ge5 Ge 0.25000 0.25000 0.00000 1.00000
  Ge6 Ge 0.75000 0.75000 0.00000 1.00000
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