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ScBi2I

Alexandria ALEX

Alex-ID: agm002887282 · Space group: I-42d (#122)

Basic Information

Formula
ScBi2I
Alex-ID
agm002887282
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
258.30
ų
Cell a
4.6046
Å
Cell b
4.6046
Å
Cell c
12.6101
Å
α angle
79.48
°
β angle
79.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBi2I
I
2.00 · 25.0%
Sc
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5267
eV/atom
Formation energy
-0.1139
eV/atom
Corrected total energy
-32.1983
eV
Raw total energy
-32.1983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ScBi Bi ScI3

Computed at

2016-03-17 07:25:38

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: agm002887282).

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 agm002887282
data_agm002887282
_cell_length_a     4.60457
_cell_length_b     4.60457
_cell_length_c     12.61013
_cell_angle_alpha  79.48026
_cell_angle_beta   79.48026
_cell_angle_gamma  90.00000
_cell_volume       258.29507
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.58629 0.12500 0.25000 1.00000
  Bi2 Bi 0.16371 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.41371 0.75000 1.00000
  Bi4 Bi 0.87500 0.83629 0.75000 1.00000
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