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Cu3BI6

Alexandria ALEX

Alex-ID: agm002014353 · Space group: P1 (#1)

Basic Information

Formula
Cu3BI6
Alex-ID
agm002014353
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
399.22
ų
Cell a
12.6037
Å
Cell b
7.7966
Å
Cell c
4.3044
Å
α angle
75.11
°
β angle
102.29
°
γ angle
94.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3BI6
I
6.00 · 60.0%
B
1.00 · 10.0%
Cu
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.0741
eV/atom
Corrected total energy
-29.1987
eV
Raw total energy
-29.1987
eV

Electronic Structure

Indirect band gap
1.5348
eV
Direct band gap
1.9073
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2728_spg1

Decomposition

BI3 B Cu3I4

Computed at

2021-09-18 02:45:11

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: agm002014353).

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 agm002014353
data_agm002014353
_cell_length_a     12.60372
_cell_length_b     7.79663
_cell_length_c     4.30437
_cell_angle_alpha  75.11018
_cell_angle_beta   102.29129
_cell_angle_gamma  94.78103
_cell_volume       399.21849
_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 0.28833 0.64330 0.17836 1.00000
  I2 I 0.13911 0.02861 0.18556 1.00000
  I3 I 0.80367 0.06839 0.49099 1.00000
  I4 I 0.00685 0.58269 0.31157 1.00000
  I5 I 0.63775 0.59613 0.14025 1.00000
  I6 I 0.47969 0.12511 0.76010 1.00000
  B1 B 0.14459 0.75143 0.22762 1.00000
  Cu1 Cu 0.69117 0.10384 0.90431 1.00000
  Cu2 Cu 0.59469 0.41998 0.69611 1.00000
  Cu3 Cu 0.61352 0.23607 0.29389 1.00000
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