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Ba2ScIn3

Alexandria ALEX

Alex-ID: agm032425101 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2ScIn3
Alex-ID
agm032425101
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.19
ų
Cell a
6.3144
Å
Cell b
6.3144
Å
Cell c
6.3144
Å
α angle
63.60
°
β angle
63.60
°
γ angle
63.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ScIn3
Ba
2.00 · 33.3%
Sc
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.3558
eV/atom
Corrected total energy
-20.6207
eV
Raw total energy
-20.6207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.0125
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ba3In5 Sc2In BaIn

Computed at

2025-04-13 17:29:39

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: agm032425101).

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 agm032425101
data_agm032425101
_cell_length_a     6.31444
_cell_length_b     6.31444
_cell_length_c     6.31444
_cell_angle_alpha  63.60045
_cell_angle_beta   63.60045
_cell_angle_gamma  63.60045
_cell_volume       192.19160
_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 0.37673 0.37673 0.37673 1.00000
  Ba2 Ba 0.62327 0.62327 0.62327 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
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