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Ac2SnSe4

Alexandria ALEX

Alex-ID: agm095977697 · Space group: P1 (#1)

Basic Information

Formula
Ac2SnSe4
Alex-ID
agm095977697
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.19
ų
Cell a
4.6152
Å
Cell b
7.2483
Å
Cell c
7.9146
Å
α angle
93.38
°
β angle
88.79
°
γ angle
91.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SnSe4
Ac
2.00 · 28.6%
Sn
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-1.4403
eV/atom
Corrected total energy
-36.2641
eV
Raw total energy
-36.2641
eV

Electronic Structure

Indirect band gap
1.5303
eV
Direct band gap
1.6416
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

SnSe Ac2Se3

Computed at

2025-04-11 12:33:42

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: agm095977697).

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 agm095977697
data_agm095977697
_cell_length_a     4.61515
_cell_length_b     7.24831
_cell_length_c     7.91456
_cell_angle_alpha  93.38069
_cell_angle_beta   88.78822
_cell_angle_gamma  91.20837
_cell_volume       264.18625
_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 0.98177 0.94550 0.99186 1.00000
  Ac2 Ac 0.48148 0.04359 0.49634 1.00000
  Sn1 Sn 0.09295 0.46409 0.03638 1.00000
  Se1 Se 0.47758 0.75295 0.17735 1.00000
  Se2 Se 0.97170 0.82303 0.62423 1.00000
  Se3 Se 0.00123 0.24689 0.29988 1.00000
  Se4 Se 0.49328 0.22396 0.87397 1.00000
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