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Ba3(SnAs2)2

Alexandria ALEX

Alex-ID: agm005649299 · Space group: C2/c (#15)

Basic Information

Formula
Ba3(SnAs2)2
Alex-ID
agm005649299
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
635.71
ų
Cell a
8.5626
Å
Cell b
9.0811
Å
Cell c
9.3559
Å
α angle
119.03
°
β angle
91.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SnAs2)2
Ba
6.00 · 33.3%
Sn
4.00 · 22.2%
As
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.7458
eV/atom
Corrected total energy
-78.1688
eV
Raw total energy
-78.1688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
2.6656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Ba3(SnAs2)2

Computed at

2023-06-26 17:48:26.146651

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: agm005649299).

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 agm005649299
data_agm005649299
_cell_length_a     8.56256
_cell_length_b     9.08108
_cell_length_c     9.35594
_cell_angle_alpha  119.03282
_cell_angle_beta   91.70445
_cell_angle_gamma  89.99999
_cell_volume       635.70900
_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 0.13041 0.78360 0.74350 1.00000
  Ba2 Ba 0.36959 0.04010 0.25650 1.00000
  Ba3 Ba 0.86959 0.21640 0.25650 1.00000
  Ba4 Ba 0.63041 0.95990 0.74350 1.00000
  Ba5 Ba 0.75000 0.51387 1.00000 1.00000
  Ba6 Ba 0.25000 0.48613 0.00000 1.00000
  Sn1 Sn 0.51404 0.53983 0.36617 1.00000
  Sn2 Sn 0.98596 0.17366 0.63383 1.00000
  Sn3 Sn 0.48596 0.46017 0.63383 1.00000
  Sn4 Sn 0.01404 0.82634 0.36617 1.00000
  As1 As 0.48965 0.73283 0.91264 1.00000
  As2 As 0.01035 0.82019 0.08736 1.00000
  As3 As 0.51035 0.26717 0.08736 1.00000
  As4 As 0.98965 0.17981 0.91264 1.00000
  As5 As 0.82720 0.63727 0.44008 1.00000
  As6 As 0.67280 0.19719 0.55992 1.00000
  As7 As 0.17280 0.36273 0.55992 1.00000
  As8 As 0.32720 0.80281 0.44008 1.00000
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