Sr5(SnAs3)2

Alexandria ALEX

Alex-ID: agm005654552 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Sr5(SnAs3)2

Alex-ID

agm005654552

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

773.34

Å³

Cell a

4.3213

Cell b

12.0686

Cell c

14.8286

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr5(SnAs3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0073

eV/atom

Formation energy

-0.8962

eV/atom

Corrected total energy

-112.0014

Raw total energy

-112.0014

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0055

DOS at Fermi level

2.8807

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_1_spg55

Decomposition

Sr5(SnAs3)2

Computed at

2023-06-19 15:39:56.272116

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: agm005654552).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005654552
data_agm005654552
_cell_length_a     4.32132
_cell_length_b     12.06856
_cell_length_c     14.82861
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       773.34259
_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 0.50000 0.33418 0.48898 1.00000
  Sr2 Sr 0.50000 0.66582 0.51102 1.00000
  Sr3 Sr 0.50000 0.83418 0.01102 1.00000
  Sr4 Sr 0.50000 0.16582 0.98898 1.00000
  Sr5 Sr 0.50000 0.57281 0.25157 1.00000
  Sr6 Sr 0.50000 0.42719 0.74843 1.00000
  Sr7 Sr 0.50000 0.07281 0.24843 1.00000
  Sr8 Sr 0.50000 0.92719 0.75157 1.00000
  Sr9 Sr 0.50000 0.50000 0.00000 1.00000
  Sr10 Sr 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.32487 0.27934 1.00000
  Sn2 Sn 0.00000 0.67513 0.72066 1.00000
  Sn3 Sn 0.00000 0.82487 0.22066 1.00000
  Sn4 Sn 0.00000 0.17513 0.77934 1.00000
  As1 As 0.00000 0.15429 0.39786 1.00000
  As2 As 0.00000 0.84571 0.60214 1.00000
  As3 As 0.00000 0.65429 0.10214 1.00000
  As4 As 0.00000 0.34571 0.89786 1.00000
  As5 As 0.50000 0.32014 0.16664 1.00000
  As6 As 0.50000 0.67986 0.83336 1.00000
  As7 As 0.50000 0.82014 0.33336 1.00000
  As8 As 0.50000 0.17986 0.66664 1.00000
  As9 As 0.00000 0.49264 0.39670 1.00000
  As10 As 0.00000 0.50736 0.60330 1.00000
  As11 As 0.00000 0.99264 0.10330 1.00000
  As12 As 0.00000 0.00736 0.89670 1.00000

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