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Ac(Sn3Te4)2

Alexandria ALEX

Alex-ID: agm006017010 · Space group: P-3 (#147)

Basic Information

Formula
Ac(Sn3Te4)2
Alex-ID
agm006017010
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
525.48
ų
Cell a
4.8239
Å
Cell b
11.2154
Å
Cell c
11.2154
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Sn3Te4)2
Ac
1.00 · 6.7%
Sn
6.00 · 40.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.3860
eV/atom
Corrected total energy
-59.0493
eV
Raw total energy
-59.0493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

SnTe AcTe2

Computed at

2023-08-31 14:17:42.754479

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: agm006017010).

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 agm006017010
data_agm006017010
_cell_length_a     4.82392
_cell_length_b     11.21537
_cell_length_c     11.21536
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       525.48126
_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 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.66777 0.66468 0.12455 1.00000
  Sn2 Sn 0.66777 0.87545 0.54013 1.00000
  Sn3 Sn 0.66777 0.45987 0.33532 1.00000
  Sn4 Sn 0.33223 0.33532 0.87545 1.00000
  Sn5 Sn 0.33223 0.12455 0.45987 1.00000
  Sn6 Sn 0.33223 0.54013 0.66468 1.00000
  Te1 Te 0.78297 0.96460 0.25848 1.00000
  Te2 Te 0.78297 0.74152 0.70613 1.00000
  Te3 Te 0.78297 0.29387 0.03540 1.00000
  Te4 Te 0.21703 0.03540 0.74152 1.00000
  Te5 Te 0.21703 0.25848 0.29387 1.00000
  Te6 Te 0.21703 0.70613 0.96460 1.00000
  Te7 Te 0.74684 0.33333 0.66667 1.00000
  Te8 Te 0.25316 0.66667 0.33333 1.00000
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