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Nb2Ga2C

Alexandria ALEX

Alex-ID: agm012004759 · Space group: R-3m (#166)

Basic Information

Formula
Nb2Ga2C
Alex-ID
agm012004759
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
79.82
ų
Cell a
9.5656
Å
Cell b
9.5656
Å
Cell c
9.5656
Å
α angle
18.85
°
β angle
18.85
°
γ angle
18.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Ga2C
Nb
2.00 · 40.0%
Ga
2.00 · 40.0%
C
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.4129
eV/atom
Corrected total energy
-37.4867
eV
Raw total energy
-37.4867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0867
eV
DOS at Fermi level
2.3121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_37_spg166

Decomposition

NbGa3 Nb3GaC2

Computed at

2024-07-20 18:07:47.157988

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: agm012004759).

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 agm012004759
data_agm012004759
_cell_length_a     9.56562
_cell_length_b     9.56562
_cell_length_c     9.56562
_cell_angle_alpha  18.84739
_cell_angle_beta   18.84739
_cell_angle_gamma  18.84739
_cell_volume       79.81853
_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 0.21063 0.21063 0.21063 1.00000
  Nb2 Nb 0.78937 0.78937 0.78937 1.00000
  Ga1 Ga 0.95578 0.95578 0.95578 1.00000
  Ga2 Ga 0.04422 0.04422 0.04422 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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