Ba5(SnAs3)2

Alexandria ALEX

Alex-ID: agm005654565 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Ba5(SnAs3)2

Alex-ID

agm005654565

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

880.04

Å³

Cell a

4.4648

Cell b

12.7191

Cell c

15.4970

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba5(SnAs3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0116

eV/atom

Formation energy

-0.8867

eV/atom

Corrected total energy

-114.0861

Raw total energy

-114.0861

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0081

DOS at Fermi level

4.0017

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_1_spg55

Decomposition

Ba3(SnAs2)2 BaAs

Computed at

2023-06-19 15:50:05.400110

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: agm005654565).

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 agm005654565
data_agm005654565
_cell_length_a     4.46479
_cell_length_b     12.71913
_cell_length_c     15.49695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       880.04391
_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
  Ba1 Ba 0.50000 0.33201 0.49384 1.00000
  Ba2 Ba 0.50000 0.66799 0.50616 1.00000
  Ba3 Ba 0.50000 0.83201 0.00616 1.00000
  Ba4 Ba 0.50000 0.16799 0.99384 1.00000
  Ba5 Ba 0.50000 0.57307 0.25255 1.00000
  Ba6 Ba 0.50000 0.42693 0.74745 1.00000
  Ba7 Ba 0.50000 0.07307 0.24745 1.00000
  Ba8 Ba 0.50000 0.92693 0.75255 1.00000
  Ba9 Ba 0.50000 0.50000 0.00000 1.00000
  Ba10 Ba 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.32525 0.28595 1.00000
  Sn2 Sn 0.00000 0.67475 0.71405 1.00000
  Sn3 Sn 0.00000 0.82525 0.21405 1.00000
  Sn4 Sn 0.00000 0.17475 0.78595 1.00000
  As1 As 0.00000 0.15863 0.39698 1.00000
  As2 As 0.00000 0.84137 0.60302 1.00000
  As3 As 0.00000 0.65863 0.10302 1.00000
  As4 As 0.00000 0.34137 0.89698 1.00000
  As5 As 0.50000 0.32231 0.17732 1.00000
  As6 As 0.50000 0.67769 0.82268 1.00000
  As7 As 0.50000 0.82231 0.32268 1.00000
  As8 As 0.50000 0.17769 0.67732 1.00000
  As9 As 0.00000 0.48650 0.39858 1.00000
  As10 As 0.00000 0.51350 0.60142 1.00000
  As11 As 0.00000 0.98650 0.10142 1.00000
  As12 As 0.00000 0.01350 0.89858 1.00000

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