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SrAc5Sn3

Alexandria ALEX

Alex-ID: agm003563723 · Space group: P6_3/mcm (#193)

Basic Information

Formula
SrAc5Sn3
Alex-ID
agm003563723
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
662.38
ų
Cell a
7.2982
Å
Cell b
10.2374
Å
Cell c
10.2371
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc5Sn3
Sr
2.00 · 11.1%
Ac
10.00 · 55.6%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.4734
eV/atom
Corrected total energy
-77.0007
eV
Raw total energy
-77.0007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9123
Total magnetisation
2.7187
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Ac5Sn3 Sr2Sn Ac

Computed at

2022-03-25 07:30:51.278206

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: agm003563723).

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 agm003563723
data_agm003563723
_cell_length_a     7.29817
_cell_length_b     10.23744
_cell_length_c     10.23705
_cell_angle_alpha  120.00125
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       662.37708
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Ac1 Ac 0.00000 0.66667 0.33335 1.00000
  Ac2 Ac 0.50000 0.33333 0.66665 1.00000
  Ac3 Ac 0.00000 0.33333 0.66665 1.00000
  Ac4 Ac 0.50000 0.66667 0.33335 1.00000
  Ac5 Ac 0.75000 0.66629 0.66629 1.00000
  Ac6 Ac 0.75000 0.00000 0.33371 1.00000
  Ac7 Ac 0.75000 0.33369 1.00000 1.00000
  Ac8 Ac 0.25000 0.33371 0.33371 1.00000
  Ac9 Ac 0.25000 1.00000 0.66629 1.00000
  Ac10 Ac 0.25000 0.66631 0.00000 1.00000
  Sn1 Sn 0.75000 0.33376 0.33379 1.00000
  Sn2 Sn 0.75000 0.99997 0.66621 1.00000
  Sn3 Sn 0.75000 0.66619 0.00000 1.00000
  Sn4 Sn 0.25000 0.66624 0.66621 1.00000
  Sn5 Sn 0.25000 0.00003 0.33379 1.00000
  Sn6 Sn 0.25000 0.33381 1.00000 1.00000
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