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BaScI

Alexandria ALEX

Alex-ID: agm002016752 · Space group: R3m (#160)

Basic Information

Formula
BaScI
Alex-ID
agm002016752
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
330.40
ų
Cell a
4.0063
Å
Cell b
4.0063
Å
Cell c
23.7700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaScI
Ba
3.00 · 33.3%
Sc
3.00 · 33.3%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.5226
eV/atom
Formation energy
-0.3714
eV/atom
Corrected total energy
-32.7562
eV
Raw total energy
-32.7562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
9.6234
Total magnetisation
3.7675
μB

Additional Information

Prototype ID

ABC_2945_spg160

Decomposition

Ba Sc BaI2

Computed at

2021-11-13 04:24:55.458318

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: agm002016752).

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 agm002016752
data_agm002016752
_cell_length_a     4.00625
_cell_length_b     4.00625
_cell_length_c     23.77003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       330.39721
_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 0.00000 0.00000 0.21415 1.00000
  Ba2 Ba 0.33333 0.66667 0.88081 1.00000
  Ba3 Ba 0.66667 0.33333 0.54748 1.00000
  Sc1 Sc 0.00000 0.00000 0.00473 1.00000
  Sc2 Sc 0.33333 0.66667 0.67140 1.00000
  Sc3 Sc 0.66667 0.33333 0.33807 1.00000
  I1 I 0.00000 0.00000 0.42449 1.00000
  I2 I 0.33333 0.66667 0.09115 1.00000
  I3 I 0.66667 0.33333 0.75782 1.00000
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