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Na(AcSn3)2

Alexandria ALEX

Alex-ID: agm005693113 · Space group: P-3m1 (#164)

Basic Information

Formula
Na(AcSn3)2
Alex-ID
agm005693113
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
270.59
ų
Cell a
6.3720
Å
Cell b
6.9666
Å
Cell c
7.0215
Å
α angle
119.74
°
β angle
89.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(AcSn3)2
Na
1.00 · 11.1%
Ac
2.00 · 22.2%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.4074
eV/atom
Corrected total energy
-37.2196
eV
Raw total energy
-37.2196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Ac3Sn5 AcSn3 NaSn

Computed at

2023-07-08 20:08:59.952311

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: agm005693113).

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 agm005693113
data_agm005693113
_cell_length_a     6.37204
_cell_length_b     6.96656
_cell_length_c     7.02147
_cell_angle_alpha  119.74165
_cell_angle_beta   89.12547
_cell_angle_gamma  89.99998
_cell_volume       270.59097
_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 0.00000 1.00000
  Ac1 Ac 0.17349 0.66377 0.32753 1.00000
  Ac2 Ac 0.82651 0.33623 0.67247 1.00000
  Sn1 Sn 0.67389 0.81629 0.19216 1.00000
  Sn2 Sn 0.67845 0.81574 0.63148 1.00000
  Sn3 Sn 0.67389 0.37587 0.19216 1.00000
  Sn4 Sn 0.32611 0.18371 0.80784 1.00000
  Sn5 Sn 0.32155 0.18426 0.36852 1.00000
  Sn6 Sn 0.32611 0.62413 0.80784 1.00000
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