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Nb2GaFe12Ge11

Alexandria ALEX

Alex-ID: agm019528482 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Nb2GaFe12Ge11
Alex-ID
agm019528482
Elements
4
Sites
26
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
354.00
ų
Cell a
5.0099
Å
Cell b
5.0099
Å
Cell c
16.2859
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2GaFe12Ge11
Nb
2.00 · 7.7%
Ga
1.00 · 3.8%
Fe
12.00 · 46.2%
Ge
11.00 · 42.3%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.1705
eV/atom
Corrected total energy
-179.9451
eV
Raw total energy
-179.9451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6758
Total magnetisation
24.6219
μB

Additional Information

Prototype ID

AB2C11D12_5_spg187

Decomposition

NbFeGe NbGa2(Fe3Ge2)2 FeGe

Computed at

2024-08-25 22:07:19.639306

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: agm019528482).

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 agm019528482
data_agm019528482
_cell_length_a     5.00991
_cell_length_b     5.00991
_cell_length_c     16.28588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       353.99886
_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 0.66667 0.33333 0.50000 1.00000
  Nb2 Nb 0.66667 0.33333 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.16687 0.33374 0.37490 1.00000
  Fe2 Fe 0.16662 0.33323 0.87603 1.00000
  Fe3 Fe 0.16687 0.83313 0.37490 1.00000
  Fe4 Fe 0.16662 0.83338 0.87603 1.00000
  Fe5 Fe 0.66626 0.83313 0.37490 1.00000
  Fe6 Fe 0.66677 0.83338 0.87603 1.00000
  Fe7 Fe 0.16687 0.33374 0.62510 1.00000
  Fe8 Fe 0.16662 0.33323 0.12397 1.00000
  Fe9 Fe 0.16687 0.83313 0.62510 1.00000
  Fe10 Fe 0.16662 0.83338 0.12397 1.00000
  Fe11 Fe 0.66626 0.83313 0.62510 1.00000
  Fe12 Fe 0.66677 0.83338 0.12397 1.00000
  Ge1 Ge 0.66667 0.33333 0.33160 1.00000
  Ge2 Ge 0.66667 0.33333 0.83131 1.00000
  Ge3 Ge 0.66667 0.33333 0.66840 1.00000
  Ge4 Ge 0.66667 0.33333 0.16869 1.00000
  Ge5 Ge 0.00000 0.00000 0.24963 1.00000
  Ge6 Ge 0.00000 0.00000 0.75037 1.00000
  Ge7 Ge 0.33333 0.66667 0.24937 1.00000
  Ge8 Ge 0.33333 0.66667 0.75063 1.00000
  Ge9 Ge 0.00000 0.00000 0.00000 1.00000
  Ge10 Ge 0.33333 0.66667 0.50000 1.00000
  Ge11 Ge 0.33333 0.66667 0.00000 1.00000
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