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Cu(BC3)4

Alexandria ALEX

Alex-ID: agm071336739 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Cu(BC3)4
Alex-ID
agm071336739
Elements
3
Sites
34
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
249.96
ų
Cell a
10.1205
Å
Cell b
10.1205
Å
Cell c
10.1205
Å
α angle
150.55
°
β angle
150.55
°
γ angle
42.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(BC3)4
Cu
2.00 · 5.9%
B
8.00 · 23.5%
C
24.00 · 70.6%

Energy & Stability

Energy above hull
0.6495
eV/atom
Formation energy
0.6195
eV/atom
Corrected total energy
-262.0502
eV
Raw total energy
-262.0502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_286_spg141

Decomposition

B4C Cu C

Computed at

2024-08-05 11:12:54.335348

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: agm071336739).

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 agm071336739
data_agm071336739
_cell_length_a     10.12053
_cell_length_b     10.12053
_cell_length_c     10.12053
_cell_angle_alpha  150.55168
_cell_angle_beta   150.55168
_cell_angle_gamma  42.13220
_cell_volume       249.95567
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  B1 B 0.87500 0.42548 0.05048 1.00000
  B2 B 0.87500 0.82452 0.44952 1.00000
  B3 B 0.37500 0.82452 0.94952 1.00000
  B4 B 0.37500 0.42548 0.55048 1.00000
  B5 B 0.57452 0.12500 0.94952 1.00000
  B6 B 0.17548 0.12500 0.55048 1.00000
  B7 B 0.17548 0.62500 0.05048 1.00000
  B8 B 0.57452 0.62500 0.44952 1.00000
  C1 C 0.50450 0.29102 0.78652 1.00000
  C2 C 0.24550 0.95898 0.71348 1.00000
  C3 C 0.50450 0.71798 0.21348 1.00000
  C4 C 0.24550 0.53202 0.28652 1.00000
  C5 C 0.46798 0.75450 0.71348 1.00000
  C6 C 0.28202 0.49550 0.78652 1.00000
  C7 C 0.04102 0.75450 0.28652 1.00000
  C8 C 0.70898 0.49550 0.21348 1.00000
  C9 C 0.43963 0.07426 0.63462 1.00000
  C10 C 0.31037 0.17574 0.86538 1.00000
  C11 C 0.43963 0.80501 0.36538 1.00000
  C12 C 0.31037 0.44499 0.13462 1.00000
  C13 C 0.55501 0.68963 0.86538 1.00000
  C14 C 0.19499 0.56037 0.63462 1.00000
  C15 C 0.82426 0.68963 0.13462 1.00000
  C16 C 0.92574 0.56037 0.36538 1.00000
  C17 C 0.58061 0.23738 0.65678 1.00000
  C18 C 0.16939 0.01262 0.84322 1.00000
  C19 C 0.58061 0.92383 0.34322 1.00000
  C20 C 0.16939 0.32617 0.15678 1.00000
  C21 C 0.67383 0.83061 0.84322 1.00000
  C22 C 0.07617 0.41939 0.65678 1.00000
  C23 C 0.98738 0.83061 0.15678 1.00000
  C24 C 0.76262 0.41939 0.34322 1.00000
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