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Ba3Al3In8

Alexandria ALEX

Alex-ID: agm005688757 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Al3In8
Alex-ID
agm005688757
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.67
ų
Cell a
4.9174
Å
Cell b
9.5696
Å
Cell c
9.5513
Å
α angle
71.69
°
β angle
75.08
°
γ angle
75.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Al3In8
Ba
3.00 · 21.4%
Al
3.00 · 21.4%
In
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.2518
eV/atom
Corrected total energy
-42.6874
eV
Raw total energy
-42.6874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

BaAl4 BaIn4 BaIn2

Computed at

2023-06-29 09:35:02.180950

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: agm005688757).

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 agm005688757
data_agm005688757
_cell_length_a     4.91740
_cell_length_b     9.56964
_cell_length_c     9.55127
_cell_angle_alpha  71.69235
_cell_angle_beta   75.08289
_cell_angle_gamma  75.11220
_cell_volume       404.66531
_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 0.31655 0.68190 0.68501 1.00000
  Ba2 Ba 0.68345 0.31810 0.31499 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.65986 0.70839 0.97189 1.00000
  Al3 Al 0.34014 0.29161 0.02811 1.00000
  In1 In 0.14501 0.13215 0.57784 1.00000
  In2 In 0.85499 0.86785 0.42216 1.00000
  In3 In 0.84514 0.42464 0.88509 1.00000
  In4 In 0.15486 0.57536 0.11491 1.00000
  In5 In 0.50274 0.70752 0.28701 1.00000
  In6 In 0.49726 0.29248 0.71299 1.00000
  In7 In 0.33882 0.04057 0.28180 1.00000
  In8 In 0.66118 0.95943 0.71820 1.00000
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