Navigation

HEAS Data Platform · Materials Science Database

Na4Ac3SnO8

Alexandria ALEX

Alex-ID: agm004712751 · Space group: R-3m (#166)

Basic Information

Formula
Na4Ac3SnO8
Alex-ID
agm004712751
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
272.50
ų
Cell a
7.4173
Å
Cell b
7.1475
Å
Cell c
7.4160
Å
α angle
121.28
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ac3SnO8
Na
4.00 · 25.0%
Ac
3.00 · 18.8%
Sn
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
-2.5509
eV/atom
Corrected total energy
-102.0849
eV
Raw total energy
-96.4666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

NaAcO2 Na2SnO2 Na2SnO3 Ac2O3

Computed at

2023-02-05 02:30:57.233075

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: agm004712751).

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 agm004712751
data_agm004712751
_cell_length_a     7.41728
_cell_length_b     7.14748
_cell_length_c     7.41595
_cell_angle_alpha  121.27520
_cell_angle_beta   120.00594
_cell_angle_gamma  90.00000
_cell_volume       272.49823
_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 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22879 0.71832 0.98976 1.00000
  O2 O 0.22898 0.71851 0.45796 1.00000
  O3 O 0.25974 0.27944 0.51947 1.00000
  O4 O 0.76097 0.71832 0.98976 1.00000
  O5 O 0.23903 0.28168 0.01024 1.00000
  O6 O 0.74026 0.72056 0.48053 1.00000
  O7 O 0.77102 0.28149 0.54204 1.00000
  O8 O 0.77121 0.28168 0.01024 1.00000
Get direct link