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CuBC

Alexandria ALEX

Alex-ID: agm021686038 · Space group: Cm (#8)

Basic Information

Formula
CuBC
Alex-ID
agm021686038
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
79.80
ų
Cell a
6.0033
Å
Cell b
6.0033
Å
Cell c
5.2773
Å
α angle
81.94
°
β angle
81.94
°
γ angle
25.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBC
Cu
3.00 · 33.3%
B
3.00 · 33.3%
C
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3759
eV/atom
Formation energy
0.3334
eV/atom
Corrected total energy
-57.1828
eV
Raw total energy
-57.1828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3378
eV
DOS at Fermi level
0.4964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13968_spg8

Decomposition

B4C Cu C

Computed at

2024-06-16 21:21:58

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: agm021686038).

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 agm021686038
data_agm021686038
_cell_length_a     6.00330
_cell_length_b     6.00330
_cell_length_c     5.27726
_cell_angle_alpha  81.94260
_cell_angle_beta   81.94260
_cell_angle_gamma  25.08669
_cell_volume       79.80293
_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 0.66635 0.66635 0.21611 1.00000
  Cu2 Cu 0.99912 0.99912 0.49303 1.00000
  Cu3 Cu 0.33161 0.33161 0.78268 1.00000
  B1 B 0.45057 0.45057 0.10899 1.00000
  B2 B 0.80051 0.80051 0.45223 1.00000
  B3 B 0.19483 0.19483 0.54067 1.00000
  C1 C 0.10444 0.10444 0.78716 1.00000
  C2 C 0.56243 0.56243 0.90638 1.00000
  C3 C 0.89269 0.89269 0.21274 1.00000
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