Navigation

HEAS Data Platform · Materials Science Database

Nb4GeH

Alexandria ALEX

Alex-ID: agm003733255 · Space group: C2/c (#15)

Basic Information

Formula
Nb4GeH
Alex-ID
agm003733255
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
191.96
ų
Cell a
6.1412
Å
Cell b
5.1750
Å
Cell c
7.1400
Å
α angle
105.37
°
β angle
110.37
°
γ angle
103.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4GeH
Nb
8.00 · 66.7%
Ge
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2811
eV/atom
Formation energy
-0.0561
eV/atom
Corrected total energy
-96.9455
eV
Raw total energy
-96.9455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
8.8304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1240_spg15

Decomposition

Nb2Ge Nb2H

Computed at

2022-04-18 13:54:29.674030

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: agm003733255).

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 agm003733255
data_agm003733255
_cell_length_a     6.14118
_cell_length_b     5.17503
_cell_length_c     7.13996
_cell_angle_alpha  105.37034
_cell_angle_beta   110.36679
_cell_angle_gamma  103.08215
_cell_volume       191.95686
_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 0.90190 0.27842 0.05539 1.00000
  Nb2 Nb 0.65348 0.77697 0.05539 1.00000
  Nb3 Nb 0.26159 0.60327 0.61739 1.00000
  Nb4 Nb 0.73841 0.39673 0.38261 1.00000
  Nb5 Nb 0.14420 0.98588 0.38261 1.00000
  Nb6 Nb 0.34652 0.22303 0.94461 1.00000
  Nb7 Nb 0.85580 0.01412 0.61739 1.00000
  Nb8 Nb 0.09810 0.72158 0.94461 1.00000
  Ge1 Ge 0.39679 0.64679 0.29358 1.00000
  Ge2 Ge 0.60321 0.35321 0.70642 1.00000
  H1 H 0.10654 0.85654 0.71308 1.00000
  H2 H 0.89346 0.14346 0.28692 1.00000
Get direct link