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Nb3Ga4Ge

Alexandria ALEX

Alex-ID: agm003555321 · Space group: Pmmn (#59)

Basic Information

Formula
Nb3Ga4Ge
Alex-ID
agm003555321
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
286.30
ų
Cell a
4.6806
Å
Cell b
7.3155
Å
Cell c
8.3615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Ga4Ge
Nb
6.00 · 37.5%
Ga
8.00 · 50.0%
Ge
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2558
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-95.8496
eV
Raw total energy
-95.8496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6443
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_377_spg59

Decomposition

Nb5Ge3 NbGa3

Computed at

2022-04-01 11:05:46.066461

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: agm003555321).

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 agm003555321
data_agm003555321
_cell_length_a     4.68055
_cell_length_b     7.31550
_cell_length_c     8.36152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.30309
_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 0.68944 0.69356 0.00000 1.00000
  Nb2 Nb 0.18940 0.60771 0.30425 1.00000
  Nb3 Nb 0.68940 0.39229 0.19575 1.00000
  Nb4 Nb 0.18944 0.30644 0.50000 1.00000
  Nb5 Nb 0.68940 0.39229 0.80425 1.00000
  Nb6 Nb 0.18940 0.60771 0.69575 1.00000
  Ga1 Ga 0.18943 0.48200 0.00000 1.00000
  Ga2 Ga 0.18946 0.87247 0.00000 1.00000
  Ga3 Ga 0.18937 0.18449 0.19602 1.00000
  Ga4 Ga 0.68937 0.81551 0.30398 1.00000
  Ga5 Ga 0.68946 0.12753 0.50000 1.00000
  Ga6 Ga 0.68943 0.51800 0.50000 1.00000
  Ga7 Ga 0.68937 0.81551 0.69602 1.00000
  Ga8 Ga 0.18937 0.18449 0.80398 1.00000
  Ge1 Ge 0.68939 0.08213 0.00000 1.00000
  Ge2 Ge 0.18939 0.91787 0.50000 1.00000
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