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NaLaSn6

Alexandria ALEX

Alex-ID: agm003774564 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NaLaSn6
Alex-ID
agm003774564
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
217.13
ų
Cell a
4.7596
Å
Cell b
4.7596
Å
Cell c
9.5847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLaSn6
Na
1.00 · 12.5%
La
1.00 · 12.5%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.3301
eV/atom
Corrected total energy
-32.9046
eV
Raw total energy
-32.9046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Na3Sn8 LaSn3 Sn

Computed at

2022-04-20 04:32:36.170088

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: agm003774564).

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 agm003774564
data_agm003774564
_cell_length_a     4.75962
_cell_length_b     4.75962
_cell_length_c     9.58470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.13198
_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 0.00000 0.00000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.25796 1.00000
  Sn4 Sn 0.50000 0.00000 0.74204 1.00000
  Sn5 Sn 0.00000 0.50000 0.25796 1.00000
  Sn6 Sn 0.00000 0.50000 0.74204 1.00000
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