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NaSn2As

Alexandria ALEX

Alex-ID: agm005779061 · Space group: Amm2 (#38)

Basic Information

Formula
NaSn2As
Alex-ID
agm005779061
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
110.24
ų
Cell a
3.2780
Å
Cell b
5.0168
Å
Cell c
7.1614
Å
α angle
110.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSn2As
Na
1.00 · 25.0%
Sn
2.00 · 50.0%
As
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-0.0921
eV/atom
Corrected total energy
-14.3427
eV
Raw total energy
-14.3427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
1.3306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5872_spg38

Decomposition

NaSnAs Sn

Computed at

2023-07-12 07:05:26.579062

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: agm005779061).

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 agm005779061
data_agm005779061
_cell_length_a     3.27800
_cell_length_b     5.01678
_cell_length_c     7.16135
_cell_angle_alpha  110.60354
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.23579
_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 0.50000 0.26277 0.64914 1.00000
  Sn1 Sn 0.00000 0.94823 0.02298 1.00000
  Sn2 Sn 0.50000 0.54882 0.22402 1.00000
  As1 As 0.00000 0.74018 0.60386 1.00000
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