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Ba(Na2Sn)2

Alexandria ALEX

Alex-ID: agm096504289 · Space group: Amm2 (#38)

Basic Information

Formula
Ba(Na2Sn)2
Alex-ID
agm096504289
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
226.80
ų
Cell a
5.2650
Å
Cell b
4.3824
Å
Cell c
10.0673
Å
α angle
102.49
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Na2Sn)2
Ba
1.00 · 14.3%
Na
4.00 · 57.1%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.2193
eV/atom
Corrected total energy
-16.7397
eV
Raw total energy
-16.7397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
2.1675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6196_spg8

Decomposition

Na15Sn4 Na BaSn

Computed at

2025-04-10 22:54:18

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: agm096504289).

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 agm096504289
data_agm096504289
_cell_length_a     5.26503
_cell_length_b     4.38244
_cell_length_c     10.06734
_cell_angle_alpha  102.48695
_cell_angle_beta   90.04528
_cell_angle_gamma  90.00224
_cell_volume       226.79599
_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
  Ba1 Ba 0.64238 0.65166 0.94326 1.00000
  Na1 Na 0.64397 0.32642 0.29468 1.00000
  Na2 Na 0.14219 0.06048 0.76437 1.00000
  Na3 Na 0.14550 0.83319 0.30808 1.00000
  Na4 Na 0.14179 0.44704 0.53952 1.00000
  Sn1 Sn 0.14243 0.22021 0.07963 1.00000
  Sn2 Sn 0.64175 0.96100 0.57047 1.00000
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