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Ba8InCl4

Alexandria ALEX

Alex-ID: agm097336282 · Space group: Cm (#8)

Basic Information

Formula
Ba8InCl4
Alex-ID
agm097336282
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
608.69
ų
Cell a
4.4683
Å
Cell b
11.8204
Å
Cell c
14.4634
Å
α angle
54.35
°
β angle
98.86
°
γ angle
100.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8InCl4
Ba
8.00 · 61.5%
In
1.00 · 7.7%
Cl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-1.3081
eV/atom
Corrected total energy
-40.1723
eV
Raw total energy
-40.1723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.3948
Total magnetisation
1.2442
μB

Additional Information

Prototype ID

AB4C8_1558_spg8

Decomposition

Ba3In Ba BaCl2

Computed at

2025-06-20 22:45:01

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: agm097336282).

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 agm097336282
data_agm097336282
_cell_length_a     4.46831
_cell_length_b     11.82039
_cell_length_c     14.46338
_cell_angle_alpha  54.34503
_cell_angle_beta   98.86132
_cell_angle_gamma  100.84090
_cell_volume       608.69093
_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 0.14502 0.10968 0.02571 1.00000
  Ba2 Ba 0.56466 0.66196 0.31188 1.00000
  Ba3 Ba 0.77946 0.58304 0.82041 1.00000
  Ba4 Ba 0.94057 0.07639 0.65207 1.00000
  Ba5 Ba 0.24198 0.88707 0.44519 1.00000
  Ba6 Ba 0.88233 0.40591 0.20653 1.00000
  Ba7 Ba 0.11890 0.44281 0.63761 1.00000
  Ba8 Ba 0.45792 0.80011 0.96627 1.00000
  In1 In 0.56685 0.16536 0.81161 1.00000
  Cl1 Cl 0.68443 0.97838 0.23694 1.00000
  Cl2 Cl 0.28819 0.38735 0.03689 1.00000
  Cl3 Cl 0.99634 0.40739 0.42658 1.00000
  Cl4 Cl 0.83336 0.09455 0.42231 1.00000
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