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Ba4As2ICl

Alexandria ALEX

Alex-ID: agm004862222 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ba4As2ICl
Alex-ID
agm004862222
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
325.64
ų
Cell a
4.8026
Å
Cell b
8.5651
Å
Cell c
8.3687
Å
α angle
71.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4As2ICl
Ba
4.00 · 50.0%
As
2.00 · 25.0%
I
1.00 · 12.5%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.6443
eV/atom
Corrected total energy
-32.9488
eV
Raw total energy
-32.9488
eV

Electronic Structure

Indirect band gap
1.1607
eV
Direct band gap
1.1607
eV
DOS at Fermi level
-0.0089
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ba2AsCl Ba2AsI

Computed at

2022-07-13 13:21:58.387181

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: agm004862222).

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 agm004862222
data_agm004862222
_cell_length_a     4.80256
_cell_length_b     8.56511
_cell_length_c     8.36867
_cell_angle_alpha  71.07765
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99967
_cell_volume       325.63759
_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 0.00000 0.78886 0.73194 1.00000
  Ba2 Ba 1.00000 0.21114 0.26806 1.00000
  Ba3 Ba 0.50000 0.78335 0.24535 1.00000
  Ba4 Ba 0.50000 0.21665 0.75464 1.00000
  As1 As 0.00000 0.00000 1.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  I1 I 0.50000 0.50000 1.00000 1.00000
  Cl1 Cl 0.00000 0.49999 0.50000 1.00000
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