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Nb8Ge6C

Alexandria ALEX

Alex-ID: agm072985459 · Space group: R-3 (#148)

Basic Information

Formula
Nb8Ge6C
Alex-ID
agm072985459
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
250.56
ų
Cell a
6.6200
Å
Cell b
6.6200
Å
Cell c
6.6200
Å
α angle
70.76
°
β angle
70.76
°
γ angle
70.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8Ge6C
Nb
8.00 · 53.3%
Ge
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-0.3680
eV/atom
Corrected total energy
-123.0065
eV
Raw total energy
-123.0065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
9.2028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

Nb5Ge3C Nb10Ge6C NbGe2

Computed at

2024-10-05 13:31:06.552454

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: agm072985459).

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 agm072985459
data_agm072985459
_cell_length_a     6.61998
_cell_length_b     6.61998
_cell_length_c     6.61998
_cell_angle_alpha  70.76411
_cell_angle_beta   70.76411
_cell_angle_gamma  70.76411
_cell_volume       250.55813
_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 0.29349 0.29349 0.29349 1.00000
  Nb2 Nb 0.70651 0.70651 0.70651 1.00000
  Nb3 Nb 0.85906 0.07081 0.33103 1.00000
  Nb4 Nb 0.33103 0.85906 0.07081 1.00000
  Nb5 Nb 0.07081 0.33103 0.85906 1.00000
  Nb6 Nb 0.14094 0.92919 0.66897 1.00000
  Nb7 Nb 0.66897 0.14094 0.92919 1.00000
  Nb8 Nb 0.92919 0.66897 0.14094 1.00000
  Ge1 Ge 0.13200 0.64456 0.46912 1.00000
  Ge2 Ge 0.46912 0.13200 0.64456 1.00000
  Ge3 Ge 0.64456 0.46912 0.13200 1.00000
  Ge4 Ge 0.86800 0.35544 0.53088 1.00000
  Ge5 Ge 0.53088 0.86800 0.35544 1.00000
  Ge6 Ge 0.35544 0.53088 0.86800 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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