Navigation

HEAS Data Platform · Materials Science Database

Ba7In3

Alexandria ALEX

Alex-ID: agm007811596 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ba7In3
Alex-ID
agm007811596
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,004.32
ų
Cell a
12.7407
Å
Cell b
12.7407
Å
Cell c
7.1443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7In3
Ba
14.00 · 70.0%
In
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.2086
eV/atom
Corrected total energy
-47.7081
eV
Raw total energy
-47.7081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
35.0871
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Ba3In Ba2In

Computed at

2024-05-04 06:38:05.751753

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: agm007811596).

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 agm007811596
data_agm007811596
_cell_length_a     12.74066
_cell_length_b     12.74066
_cell_length_c     7.14427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1004.32157
_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 0.66667 0.33333 0.81841 1.00000
  Ba2 Ba 0.33333 0.66667 0.31841 1.00000
  Ba3 Ba 0.87168 0.12832 0.11353 1.00000
  Ba4 Ba 0.87168 0.74336 0.11353 1.00000
  Ba5 Ba 0.25664 0.12832 0.11353 1.00000
  Ba6 Ba 0.12832 0.87168 0.61353 1.00000
  Ba7 Ba 0.12832 0.25664 0.61353 1.00000
  Ba8 Ba 0.74336 0.87168 0.61353 1.00000
  Ba9 Ba 0.45874 0.54126 0.84537 1.00000
  Ba10 Ba 0.45874 0.91747 0.84537 1.00000
  Ba11 Ba 0.08253 0.54126 0.84537 1.00000
  Ba12 Ba 0.54126 0.45874 0.34537 1.00000
  Ba13 Ba 0.54126 0.08253 0.34537 1.00000
  Ba14 Ba 0.91747 0.45874 0.34537 1.00000
  In1 In 0.18572 0.81428 0.13229 1.00000
  In2 In 0.18572 0.37143 0.13229 1.00000
  In3 In 0.62857 0.81428 0.13229 1.00000
  In4 In 0.81428 0.18572 0.63229 1.00000
  In5 In 0.81428 0.62857 0.63229 1.00000
  In6 In 0.37143 0.18572 0.63229 1.00000
Get direct link