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HEAS Data Platform · Materials Science Database

Y7BI12

Alexandria ALEX

Alex-ID: agm005774894 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Y7BI12
Alex-ID
agm005774894
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
731.37
ų
Cell a
9.6479
Å
Cell b
9.6479
Å
Cell c
9.6479
Å
α angle
107.78
°
β angle
107.78
°
γ angle
107.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7BI12
Y
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
-1.2201
eV/atom
Corrected total energy
-94.9219
eV
Raw total energy
-94.9219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
9.6490
Total magnetisation
2.0462
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Y7BI12

Computed at

2023-07-15 11:09:10.259117

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: agm005774894).

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 agm005774894
data_agm005774894
_cell_length_a     9.64787
_cell_length_b     9.64788
_cell_length_c     9.64787
_cell_angle_alpha  107.78118
_cell_angle_beta   107.78119
_cell_angle_gamma  107.78119
_cell_volume       731.37236
_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
  Y1 Y 0.96859 0.70780 0.90132 1.00000
  Y2 Y 0.29220 0.09868 0.03141 1.00000
  Y3 Y 0.09868 0.03141 0.29220 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Y5 Y 0.90132 0.96859 0.70780 1.00000
  Y6 Y 0.70780 0.90132 0.96859 1.00000
  Y7 Y 0.03141 0.29220 0.09868 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92277 0.31374 0.77393 1.00000
  I2 I 0.68626 0.22607 0.07723 1.00000
  I3 I 0.46844 0.15306 0.38842 1.00000
  I4 I 0.84694 0.61158 0.53156 1.00000
  I5 I 0.22607 0.07723 0.68626 1.00000
  I6 I 0.61158 0.53156 0.84694 1.00000
  I7 I 0.38842 0.46844 0.15306 1.00000
  I8 I 0.77393 0.92277 0.31374 1.00000
  I9 I 0.15306 0.38842 0.46844 1.00000
  I10 I 0.53156 0.84694 0.61158 1.00000
  I11 I 0.31374 0.77393 0.92277 1.00000
  I12 I 0.07723 0.68626 0.22607 1.00000
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