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Ba8In3

Alexandria ALEX

Alex-ID: agm005536366 · Space group: Pm-3m (#221)

Basic Information

Formula
Ba8In3
Alex-ID
agm005536366
Elements
2
Sites
11
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
609.99
ų
Cell a
8.4810
Å
Cell b
8.4810
Å
Cell c
8.4810
Å
α angle
90.26
°
β angle
90.26
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8In3
Ba
8.00 · 72.7%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.1608
eV/atom
Corrected total energy
-25.4597
eV
Raw total energy
-25.4597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1478
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A3B8_70_spg221

Decomposition

Ba3In Ba2In

Computed at

2023-05-28 04:43:45.329841

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: agm005536366).

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 agm005536366
data_agm005536366
_cell_length_a     8.48095
_cell_length_b     8.48095
_cell_length_c     8.48095
_cell_angle_alpha  90.26416
_cell_angle_beta   90.26416
_cell_angle_gamma  90.26416
_cell_volume       609.98661
_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 0.74334 0.25941 0.74335 1.00000
  Ba2 Ba 0.74335 0.74334 0.25941 1.00000
  Ba3 Ba 0.25941 0.74335 0.74334 1.00000
  Ba4 Ba 0.74591 0.74591 0.74591 1.00000
  Ba5 Ba 0.25409 0.25409 0.25409 1.00000
  Ba6 Ba 0.74059 0.25665 0.25666 1.00000
  Ba7 Ba 0.25665 0.25666 0.74059 1.00000
  Ba8 Ba 0.25666 0.74059 0.25665 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
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