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Ba2Sn2As5

Alexandria ALEX

Alex-ID: agm008928670 · Space group: C2/c (#15)

Basic Information

Formula
Ba2Sn2As5
Alex-ID
agm008928670
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
564.53
ų
Cell a
7.1165
Å
Cell b
8.8640
Å
Cell c
10.0900
Å
α angle
116.12
°
β angle
98.05
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sn2As5
Ba
4.00 · 22.2%
Sn
4.00 · 22.2%
As
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
-0.4419
eV/atom
Corrected total energy
-78.1523
eV
Raw total energy
-78.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.6239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_423_spg64

Decomposition

BaAs3 Ba(SnAs)2

Computed at

2024-03-03 01:23:31.680992

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: agm008928670).

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 agm008928670
data_agm008928670
_cell_length_a     7.11646
_cell_length_b     8.86404
_cell_length_c     10.09002
_cell_angle_alpha  116.11835
_cell_angle_beta   98.04732
_cell_angle_gamma  89.96739
_cell_volume       564.52741
_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 0.03818 0.80090 0.65280 1.00000
  Ba2 Ba 0.53551 0.35044 0.65202 1.00000
  Ba3 Ba 0.96182 0.19910 0.34720 1.00000
  Ba4 Ba 0.46449 0.64956 0.34798 1.00000
  Sn1 Sn 0.21552 0.72851 0.00806 1.00000
  Sn2 Sn 0.78448 0.27149 0.99194 1.00000
  Sn3 Sn 0.71565 0.77901 0.00733 1.00000
  Sn4 Sn 0.28435 0.22099 0.99267 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.04106 0.46640 0.71544 1.00000
  As4 As 0.98420 0.23035 0.76095 1.00000
  As5 As 0.54393 0.74890 0.71574 1.00000
  As6 As 0.48457 0.03047 0.76163 1.00000
  As7 As 0.95894 0.53360 0.28456 1.00000
  As8 As 0.01580 0.76965 0.23905 1.00000
  As9 As 0.45607 0.25110 0.28426 1.00000
  As10 As 0.51543 0.96953 0.23837 1.00000
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