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Na2Ga2Sn3

Alexandria ALEX

Alex-ID: agm010040965 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ga2Sn3
Alex-ID
agm010040965
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.29
ų
Cell a
6.9389
Å
Cell b
6.9389
Å
Cell c
9.2242
Å
α angle
62.88
°
β angle
62.88
°
γ angle
27.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ga2Sn3
Na
2.00 · 28.6%
Ga
2.00 · 28.6%
Sn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.0776
eV/atom
Corrected total energy
-21.2486
eV
Raw total energy
-21.2486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
1.9120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

NaGaSn Sn

Computed at

2024-03-31 03:08:23

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: agm010040965).

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 agm010040965
data_agm010040965
_cell_length_a     6.93892
_cell_length_b     6.93892
_cell_length_c     9.22423
_cell_angle_alpha  62.88392
_cell_angle_beta   62.88392
_cell_angle_gamma  27.19809
_cell_volume       179.29493
_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
  Na1 Na 0.76620 0.76620 0.79841 1.00000
  Na2 Na 0.23380 0.23380 0.20159 1.00000
  Ga1 Ga 0.15403 0.15403 0.59708 1.00000
  Ga2 Ga 0.84597 0.84597 0.40292 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.46820 0.46820 0.85915 1.00000
  Sn3 Sn 0.53180 0.53180 0.14085 1.00000
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