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Ba5Sb2AsI

Alexandria ALEX

Alex-ID: agm005178596 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ba5Sb2AsI
Alex-ID
agm005178596
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
453.95
ų
Cell a
6.0171
Å
Cell b
8.6131
Å
Cell c
10.2138
Å
α angle
114.94
°
β angle
107.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sb2AsI
Ba
5.00 · 55.6%
Sb
2.00 · 22.2%
As
1.00 · 11.1%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
-1.0661
eV/atom
Corrected total energy
-33.6529
eV
Raw total energy
-33.6529
eV

Electronic Structure

Indirect band gap
0.0267
eV
Direct band gap
0.0267
eV
DOS at Fermi level
0.5621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Ba8Sb5I Ba3SbAs Ba2AsI

Computed at

2023-01-21 01:53:07.994140

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: agm005178596).

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 agm005178596
data_agm005178596
_cell_length_a     6.01708
_cell_length_b     8.61312
_cell_length_c     10.21377
_cell_angle_alpha  114.93834
_cell_angle_beta   107.13098
_cell_angle_gamma  90.00000
_cell_volume       453.95181
_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 0.64922 0.91989 0.29843 1.00000
  Ba2 Ba 0.35078 0.08011 0.70157 1.00000
  Ba3 Ba 0.35078 0.62146 0.70157 1.00000
  Ba4 Ba 0.64922 0.37854 0.29843 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.20194 0.20194 0.40387 1.00000
  Sb2 Sb 0.79806 0.79806 0.59613 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  I1 I 0.00000 0.50000 0.00000 1.00000
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