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Nb2Ga2Sn3

Alexandria ALEX

Alex-ID: agm011249964 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Ga2Sn3
Alex-ID
agm011249964
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.14
ų
Cell a
8.3624
Å
Cell b
8.3624
Å
Cell c
14.9145
Å
α angle
55.69
°
β angle
55.69
°
γ angle
21.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Ga2Sn3
Nb
4.00 · 28.6%
Ga
4.00 · 28.6%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2069
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-76.4260
eV
Raw total energy
-76.4260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.0911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_628_spg12

Decomposition

Nb5Ga13 Nb3Ga2 Sn

Computed at

2024-03-14 21:59:44.787378

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: agm011249964).

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 agm011249964
data_agm011249964
_cell_length_a     8.36244
_cell_length_b     8.36244
_cell_length_c     14.91454
_cell_angle_alpha  55.68832
_cell_angle_beta   55.68832
_cell_angle_gamma  21.13810
_cell_volume       308.13667
_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 0.99373 0.99373 0.72319 1.00000
  Nb2 Nb 0.00627 0.00627 0.27681 1.00000
  Nb3 Nb 0.89412 0.89412 0.10892 1.00000
  Nb4 Nb 0.10588 0.10588 0.89108 1.00000
  Ga1 Ga 0.35491 0.35491 0.28428 1.00000
  Ga2 Ga 0.64509 0.64509 0.71572 1.00000
  Ga3 Ga 0.56000 0.56000 0.39061 1.00000
  Ga4 Ga 0.44000 0.44000 0.60939 1.00000
  Sn1 Sn 0.56964 0.56964 0.07941 1.00000
  Sn2 Sn 0.43036 0.43036 0.92059 1.00000
  Sn3 Sn 0.78364 0.78364 0.82293 1.00000
  Sn4 Sn 0.21636 0.21636 0.17707 1.00000
  Sn5 Sn 0.35021 0.35021 0.49371 1.00000
  Sn6 Sn 0.64979 0.64979 0.50629 1.00000
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