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Nb6GaGeH5

Alexandria ALEX

Alex-ID: agm073033748 · Space group: Pmm2 (#25)

Basic Information

Formula
Nb6GaGeH5
Alex-ID
agm073033748
Elements
4
Sites
13
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
155.57
ų
Cell a
5.3853
Å
Cell b
5.3758
Å
Cell c
5.3737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6GaGeH5
Nb
6.00 · 46.2%
Ga
1.00 · 7.7%
Ge
1.00 · 7.7%
H
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.2755
eV/atom
Corrected total energy
-87.8448
eV
Raw total energy
-87.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
2.7556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5D6_38_spg25

Decomposition

NbH Nb5Ga3H NbH2 Nb5Ge3H

Computed at

2024-10-28 23:30:00

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: agm073033748).

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 agm073033748
data_agm073033748
_cell_length_a     5.38530
_cell_length_b     5.37579
_cell_length_c     5.37374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.57076
_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 0.00000 0.25410 0.48862 1.00000
  Nb2 Nb 0.00000 0.74590 0.48862 1.00000
  Nb3 Nb 0.24586 0.50000 0.01020 1.00000
  Nb4 Nb 0.75414 0.50000 0.01020 1.00000
  Nb5 Nb 0.50000 0.00000 0.25113 1.00000
  Nb6 Nb 0.50000 0.00000 0.75109 1.00000
  Ga1 Ga 0.50000 0.50000 0.49963 1.00000
  Ge1 Ge 0.00000 0.00000 0.00160 1.00000
  H1 H 0.24982 0.00000 0.50054 1.00000
  H2 H 0.75018 0.00000 0.50054 1.00000
  H3 H 0.50000 0.25376 0.99987 1.00000
  H4 H 0.50000 0.74624 0.99987 1.00000
  H5 H 0.00000 0.50000 0.74810 1.00000
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