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Sc7BI12

Alexandria ALEX

Alex-ID: agm005806236 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sc7BI12
Alex-ID
agm005806236
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
671.75
ų
Cell a
9.3926
Å
Cell b
9.3926
Å
Cell c
9.3926
Å
α angle
107.93
°
β angle
107.93
°
γ angle
107.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc7BI12
Sc
7.00 · 35.0%
B
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1024
eV/atom
Corrected total energy
-91.6472
eV
Raw total energy
-91.6472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0868
eV
DOS at Fermi level
8.5733
Total magnetisation
2.1614
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Sc7BI12

Computed at

2023-07-15 11:13:52.619637

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: agm005806236).

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 agm005806236
data_agm005806236
_cell_length_a     9.39259
_cell_length_b     9.39259
_cell_length_c     9.39258
_cell_angle_alpha  107.93286
_cell_angle_beta   107.93287
_cell_angle_gamma  107.93286
_cell_volume       671.74860
_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
  Sc1 Sc 0.96993 0.72288 0.90780 1.00000
  Sc2 Sc 0.27712 0.09220 0.03007 1.00000
  Sc3 Sc 0.09220 0.03007 0.27712 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Sc5 Sc 0.90780 0.96993 0.72288 1.00000
  Sc6 Sc 0.72288 0.90780 0.96993 1.00000
  Sc7 Sc 0.03007 0.27712 0.09220 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92436 0.30257 0.77857 1.00000
  I2 I 0.69743 0.22143 0.07564 1.00000
  I3 I 0.45789 0.15550 0.38371 1.00000
  I4 I 0.84450 0.61629 0.54211 1.00000
  I5 I 0.22143 0.07564 0.69743 1.00000
  I6 I 0.61629 0.54211 0.84450 1.00000
  I7 I 0.38371 0.45789 0.15550 1.00000
  I8 I 0.77857 0.92436 0.30257 1.00000
  I9 I 0.15550 0.38371 0.45789 1.00000
  I10 I 0.54211 0.84450 0.61629 1.00000
  I11 I 0.30257 0.77857 0.92436 1.00000
  I12 I 0.07564 0.69743 0.22143 1.00000
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