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Ba4As2I3

Alexandria ALEX

Alex-ID: agm005674780 · Space group: C2/m (#12)

Basic Information

Formula
Ba4As2I3
Alex-ID
agm005674780
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.63
ų
Cell a
4.6738
Å
Cell b
9.1078
Å
Cell c
10.4250
Å
α angle
101.54
°
β angle
90.00
°
γ angle
104.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4As2I3
Ba
4.00 · 44.4%
As
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
-1.3388
eV/atom
Corrected total energy
-33.6893
eV
Raw total energy
-33.6893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
4.7765
Total magnetisation
1.0673
μB

Additional Information

Prototype ID

A2B3C4_353_spg12

Decomposition

Ba3AsI3 Ba2AsI Ba3As4

Computed at

2023-06-26 17:36:22.238331

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: agm005674780).

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 agm005674780
data_agm005674780
_cell_length_a     4.67381
_cell_length_b     9.10780
_cell_length_c     10.42504
_cell_angle_alpha  101.53982
_cell_angle_beta   90.00000
_cell_angle_gamma  104.86739
_cell_volume       419.62937
_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 0.66555 0.33110 0.11317 1.00000
  Ba2 Ba 0.08660 0.17320 0.69171 1.00000
  Ba3 Ba 0.91340 0.82680 0.30829 1.00000
  Ba4 Ba 0.33445 0.66890 0.88683 1.00000
  As1 As 0.29640 0.59279 0.17773 1.00000
  As2 As 0.70360 0.40721 0.82227 1.00000
  I1 I 0.41682 0.83364 0.60044 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.58318 0.16636 0.39956 1.00000
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