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HEAS Data Platform · Materials Science Database

B3(C5I)4

Alexandria ALEX

Alex-ID: agm070632018 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
B3(C5I)4
Alex-ID
agm070632018
Elements
3
Sites
54
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
472.39
ų
Cell a
7.7881
Å
Cell b
7.7881
Å
Cell c
7.7881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3(C5I)4
B
6.00 · 11.1%
C
40.00 · 74.1%
I
8.00 · 14.8%

Energy & Stability

Energy above hull
1.5749
eV/atom
Formation energy
1.5591
eV/atom
Corrected total energy
-337.2305
eV
Raw total energy
-337.2305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C20_7_spg1

Decomposition

B4C C BI3

Computed at

2024-07-11 15:27:14.470055

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: agm070632018).

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 agm070632018
data_agm070632018
_cell_length_a     7.78814
_cell_length_b     7.78814
_cell_length_c     7.78814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.39006
_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
  B1 B 0.25000 0.00000 0.50000 1.00000
  B2 B 0.75000 0.00000 0.50000 1.00000
  B3 B 0.50000 0.25000 0.00000 1.00000
  B4 B 0.50000 0.75000 0.00000 1.00000
  B5 B 0.00000 0.50000 0.25000 1.00000
  B6 B 0.00000 0.50000 0.75000 1.00000
  C1 C 0.00000 0.27411 0.20756 1.00000
  C2 C 0.00000 0.72589 0.79244 1.00000
  C3 C 0.00000 0.72589 0.20756 1.00000
  C4 C 0.00000 0.27411 0.79244 1.00000
  C5 C 0.20756 0.00000 0.27411 1.00000
  C6 C 0.79244 0.00000 0.72589 1.00000
  C7 C 0.20756 0.00000 0.72589 1.00000
  C8 C 0.79244 0.00000 0.27411 1.00000
  C9 C 0.27411 0.20756 0.00000 1.00000
  C10 C 0.72589 0.79244 0.00000 1.00000
  C11 C 0.72589 0.20756 0.00000 1.00000
  C12 C 0.27411 0.79244 0.00000 1.00000
  C13 C 0.77411 0.50000 0.29244 1.00000
  C14 C 0.22589 0.50000 0.70756 1.00000
  C15 C 0.22589 0.50000 0.29244 1.00000
  C16 C 0.77411 0.50000 0.70756 1.00000
  C17 C 0.50000 0.70756 0.22589 1.00000
  C18 C 0.50000 0.29244 0.77411 1.00000
  C19 C 0.50000 0.70756 0.77411 1.00000
  C20 C 0.50000 0.29244 0.22589 1.00000
  C21 C 0.70756 0.77411 0.50000 1.00000
  C22 C 0.29244 0.22589 0.50000 1.00000
  C23 C 0.70756 0.22589 0.50000 1.00000
  C24 C 0.29244 0.77411 0.50000 1.00000
  C25 C 0.18742 0.18742 0.18742 1.00000
  C26 C 0.81258 0.81258 0.81258 1.00000
  C27 C 0.81258 0.81258 0.18742 1.00000
  C28 C 0.18742 0.18742 0.81258 1.00000
  C29 C 0.81258 0.18742 0.81258 1.00000
  C30 C 0.18742 0.81258 0.18742 1.00000
  C31 C 0.18742 0.81258 0.81258 1.00000
  C32 C 0.81258 0.18742 0.18742 1.00000
  C33 C 0.68742 0.68742 0.31258 1.00000
  C34 C 0.31258 0.31258 0.68742 1.00000
  C35 C 0.31258 0.31258 0.31258 1.00000
  C36 C 0.68742 0.68742 0.68742 1.00000
  C37 C 0.68742 0.31258 0.68742 1.00000
  C38 C 0.31258 0.68742 0.31258 1.00000
  C39 C 0.31258 0.68742 0.68742 1.00000
  C40 C 0.68742 0.31258 0.31258 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.50000 0.50000 1.00000
  I3 I 0.50000 0.00000 0.25000 1.00000
  I4 I 0.50000 0.00000 0.75000 1.00000
  I5 I 0.25000 0.50000 0.00000 1.00000
  I6 I 0.75000 0.50000 0.00000 1.00000
  I7 I 0.00000 0.25000 0.50000 1.00000
  I8 I 0.00000 0.75000 0.50000 1.00000
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