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Ba4In5

Alexandria ALEX

Alex-ID: agm005501434 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba4In5
Alex-ID
agm005501434
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
339.32
ų
Cell a
8.3448
Å
Cell b
8.3448
Å
Cell c
8.3448
Å
α angle
96.13
°
β angle
96.13
°
γ angle
141.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4In5
Ba
4.00 · 44.4%
In
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2007
eV/atom
Formation energy
-0.2235
eV/atom
Corrected total energy
-23.5508
eV
Raw total energy
-23.5508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
9.5033
Total magnetisation
0.7053
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

Ba3In5 BaIn

Computed at

2023-03-19 13:21:49.586058

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: agm005501434).

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 agm005501434
data_agm005501434
_cell_length_a     8.34483
_cell_length_b     8.34483
_cell_length_c     8.34483
_cell_angle_alpha  96.13433
_cell_angle_beta   96.13433
_cell_angle_gamma  141.83924
_cell_volume       339.32008
_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 0.69606 0.00000 0.69606 1.00000
  Ba2 Ba 0.30394 0.00000 0.30394 1.00000
  Ba3 Ba 0.00000 0.30394 0.30394 1.00000
  Ba4 Ba 0.00000 0.69606 0.69606 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.64563 0.35437 0.00000 1.00000
  In3 In 0.35437 0.64563 0.00000 1.00000
  In4 In 0.35437 0.35437 0.70874 1.00000
  In5 In 0.64563 0.64563 0.29126 1.00000
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