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BaScI

Alexandria ALEX

Alex-ID: agm002016758 · Space group: Cm (#8)

Basic Information

Formula
BaScI
Alex-ID
agm002016758
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
447.62
ų
Cell a
7.1416
Å
Cell b
3.9836
Å
Cell c
15.7843
Å
α angle
90.00
°
β angle
94.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaScI
Ba
4.00 · 33.3%
Sc
4.00 · 33.3%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4620
eV/atom
Formation energy
-0.4320
eV/atom
Corrected total energy
-44.4017
eV
Raw total energy
-44.4017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
14.9737
Total magnetisation
3.5847
μB

Additional Information

Prototype ID

ABC_4608_spg12

Decomposition

Ba Sc BaI2

Computed at

2021-11-13 04:48:46.854870

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: agm002016758).

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 agm002016758
data_agm002016758
_cell_length_a     7.14164
_cell_length_b     3.98358
_cell_length_c     15.78429
_cell_angle_alpha  90.00000
_cell_angle_beta   94.57284
_cell_angle_gamma  90.00000
_cell_volume       447.62279
_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 0.80214 0.00000 0.18116 1.00000
  Ba2 Ba 0.80214 0.50000 0.68116 1.00000
  Ba3 Ba 0.27706 0.00000 0.52086 1.00000
  Ba4 Ba 0.27706 0.50000 0.02086 1.00000
  Sc1 Sc 0.60093 0.00000 0.86386 1.00000
  Sc2 Sc 0.60093 0.50000 0.36386 1.00000
  Sc3 Sc 0.33748 0.00000 0.24840 1.00000
  Sc4 Sc 0.33748 0.50000 0.74840 1.00000
  I1 I 0.06683 0.00000 0.83479 1.00000
  I2 I 0.06683 0.50000 0.33479 1.00000
  I3 I 0.76955 0.00000 0.49794 1.00000
  I4 I 0.76955 0.50000 0.99794 1.00000
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