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Ac8SnSe6

Alexandria ALEX

Alex-ID: agm006016583 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Ac8SnSe6
Alex-ID
agm006016583
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
517.75
ų
Cell a
4.4785
Å
Cell b
11.5540
Å
Cell c
11.5540
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8SnSe6
Ac
8.00 · 53.3%
Sn
1.00 · 6.7%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2058
eV/atom
Formation energy
-1.3989
eV/atom
Corrected total energy
-78.7975
eV
Raw total energy
-78.7975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.7523
Total magnetisation
-0.0064
μB

Additional Information

Prototype ID

AB6C8_9_spg147

Decomposition

Ac5Sn3Se Ac AcSe

Computed at

2023-08-31 12:54:59.051897

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: agm006016583).

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 agm006016583
data_agm006016583
_cell_length_a     4.47847
_cell_length_b     11.55399
_cell_length_c     11.55399
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       517.75491
_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
  Ac1 Ac 0.74677 0.96099 0.28663 1.00000
  Ac2 Ac 0.74677 0.71337 0.67437 1.00000
  Ac3 Ac 0.74677 0.32563 0.03901 1.00000
  Ac4 Ac 0.25323 0.03901 0.71337 1.00000
  Ac5 Ac 0.25323 0.28663 0.32563 1.00000
  Ac6 Ac 0.25323 0.67437 0.96099 1.00000
  Ac7 Ac 0.75007 0.33333 0.66667 1.00000
  Ac8 Ac 0.24993 0.66667 0.33333 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.74970 0.64325 0.13108 1.00000
  Se2 Se 0.74970 0.86892 0.51217 1.00000
  Se3 Se 0.74970 0.48783 0.35675 1.00000
  Se4 Se 0.25030 0.35675 0.86892 1.00000
  Se5 Se 0.25030 0.13108 0.48783 1.00000
  Se6 Se 0.25030 0.51217 0.64325 1.00000
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