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HEAS Data Platform · Materials Science Database

Na10(Ga2Sn)3

Alexandria ALEX

Alex-ID: agm005284900 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Na10(Ga2Sn)3
Alex-ID
agm005284900
Elements
3
Sites
76
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
1,917.52
ų
Cell a
14.5520
Å
Cell b
14.5520
Å
Cell c
9.0551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na10(Ga2Sn)3
Na
40.00 · 52.6%
Ga
24.00 · 31.6%
Sn
12.00 · 15.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1959
eV/atom
Corrected total energy
-188.3868
eV
Raw total energy
-188.3868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B6C10_4_spg136

Decomposition

Na10(Ga2Sn)3

Computed at

2023-01-19 14:04:03.132743

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: agm005284900).

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 agm005284900
data_agm005284900
_cell_length_a     14.55204
_cell_length_b     14.55204
_cell_length_c     9.05505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1917.51594
_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 0.50537 0.77577 0.30762 1.00000
  Na2 Na 0.58907 0.58907 0.50000 1.00000
  Na3 Na 0.63290 0.81652 0.00000 1.00000
  Na4 Na 0.18348 0.36710 0.00000 1.00000
  Na5 Na 0.50537 0.77577 0.69238 1.00000
  Na6 Na 0.49463 0.22423 0.69238 1.00000
  Na7 Na 0.81652 0.63290 0.00000 1.00000
  Na8 Na 0.26347 0.73653 0.18391 1.00000
  Na9 Na 0.22423 0.49463 0.69238 1.00000
  Na10 Na 0.86710 0.31652 0.50000 1.00000
  Na11 Na 0.08907 0.91093 0.00000 1.00000
  Na12 Na 0.73653 0.26347 0.81609 1.00000
  Na13 Na 0.76347 0.76347 0.68391 1.00000
  Na14 Na 0.27577 0.99463 0.80762 1.00000
  Na15 Na 0.99463 0.27577 0.19238 1.00000
  Na16 Na 0.13290 0.68348 0.50000 1.00000
  Na17 Na 0.26347 0.73653 0.81609 1.00000
  Na18 Na 0.77577 0.50537 0.69238 1.00000
  Na19 Na 0.22423 0.49463 0.30762 1.00000
  Na20 Na 0.00537 0.72423 0.80762 1.00000
  Na21 Na 0.41093 0.41093 0.50000 1.00000
  Na22 Na 0.23653 0.23653 0.31609 1.00000
  Na23 Na 0.36710 0.18348 0.00000 1.00000
  Na24 Na 0.50000 0.00000 0.25000 1.00000
  Na25 Na 0.99463 0.27577 0.80762 1.00000
  Na26 Na 0.77577 0.50537 0.30762 1.00000
  Na27 Na 0.27577 0.99463 0.19238 1.00000
  Na28 Na 0.72423 0.00537 0.19238 1.00000
  Na29 Na 0.73653 0.26347 0.18391 1.00000
  Na30 Na 0.49463 0.22423 0.30762 1.00000
  Na31 Na 0.72423 0.00537 0.80762 1.00000
  Na32 Na 0.68348 0.13290 0.50000 1.00000
  Na33 Na 0.31652 0.86710 0.50000 1.00000
  Na34 Na 0.76347 0.76347 0.31609 1.00000
  Na35 Na 0.91093 0.08907 0.00000 1.00000
  Na36 Na 0.50000 0.00000 0.75000 1.00000
  Na37 Na 0.23653 0.23653 0.68391 1.00000
  Na38 Na 0.00537 0.72423 0.19238 1.00000
  Na39 Na 0.00000 0.50000 0.75000 1.00000
  Na40 Na 0.00000 0.50000 0.25000 1.00000
  Ga1 Ga 0.06599 0.06599 0.26039 1.00000
  Ga2 Ga 0.61124 0.61124 0.15089 1.00000
  Ga3 Ga 0.11124 0.88876 0.65089 1.00000
  Ga4 Ga 0.43401 0.56599 0.76039 1.00000
  Ga5 Ga 0.38876 0.38876 0.84911 1.00000
  Ga6 Ga 0.11124 0.88876 0.34911 1.00000
  Ga7 Ga 0.82348 0.95856 0.50000 1.00000
  Ga8 Ga 0.04144 0.17652 0.50000 1.00000
  Ga9 Ga 0.54144 0.32348 0.00000 1.00000
  Ga10 Ga 0.43401 0.56599 0.23961 1.00000
  Ga11 Ga 0.38876 0.38876 0.15089 1.00000
  Ga12 Ga 0.88876 0.11124 0.65089 1.00000
  Ga13 Ga 0.32348 0.54144 0.00000 1.00000
  Ga14 Ga 0.17652 0.04144 0.50000 1.00000
  Ga15 Ga 0.67652 0.45856 0.00000 1.00000
  Ga16 Ga 0.93401 0.93401 0.73961 1.00000
  Ga17 Ga 0.93401 0.93401 0.26039 1.00000
  Ga18 Ga 0.56599 0.43401 0.76039 1.00000
  Ga19 Ga 0.88876 0.11124 0.34911 1.00000
  Ga20 Ga 0.45856 0.67652 0.00000 1.00000
  Ga21 Ga 0.95856 0.82348 0.50000 1.00000
  Ga22 Ga 0.56599 0.43401 0.23961 1.00000
  Ga23 Ga 0.06599 0.06599 0.73961 1.00000
  Ga24 Ga 0.61124 0.61124 0.84911 1.00000
  Sn1 Sn 0.08530 0.36166 0.50000 1.00000
  Sn2 Sn 0.41470 0.86166 0.00000 1.00000
  Sn3 Sn 0.14264 0.14264 0.00000 1.00000
  Sn4 Sn 0.36166 0.08530 0.50000 1.00000
  Sn5 Sn 0.58530 0.13834 0.00000 1.00000
  Sn6 Sn 0.85736 0.85736 0.00000 1.00000
  Sn7 Sn 0.86166 0.41470 0.00000 1.00000
  Sn8 Sn 0.91470 0.63834 0.50000 1.00000
  Sn9 Sn 0.64264 0.35736 0.50000 1.00000
  Sn10 Sn 0.35736 0.64264 0.50000 1.00000
  Sn11 Sn 0.13834 0.58530 0.00000 1.00000
  Sn12 Sn 0.63834 0.91470 0.50000 1.00000
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