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CuBC

Alexandria ALEX

Alex-ID: agm021685599 · Space group: Cm (#8)

Basic Information

Formula
CuBC
Alex-ID
agm021685599
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
79.36
ų
Cell a
7.2962
Å
Cell b
7.2962
Å
Cell c
4.0312
Å
α angle
95.86
°
β angle
95.86
°
γ angle
21.83
°

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
0.3204
eV/atom
Formation energy
0.2779
eV/atom
Corrected total energy
-57.6824
eV
Raw total energy
-57.6824
eV

Electronic Structure

Indirect band gap
0.0207
eV
Direct band gap
0.3890
eV
DOS at Fermi level
1.3878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13963_spg38

Decomposition

B4C Cu C

Computed at

2024-06-16 21:45:30

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: agm021685599).

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 agm021685599
data_agm021685599
_cell_length_a     7.29621
_cell_length_b     7.29621
_cell_length_c     4.03116
_cell_angle_alpha  95.86352
_cell_angle_beta   95.86352
_cell_angle_gamma  21.82951
_cell_volume       79.36427
_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 0.75233 0.75233 0.00229 1.00000
  Cu2 Cu 0.07733 0.07733 0.07554 1.00000
  Cu3 Cu 0.40941 0.40941 0.04870 1.00000
  B1 B 0.49633 0.49633 0.58392 1.00000
  B2 B 0.82913 0.82913 0.51272 1.00000
  B3 B 0.70356 0.70356 0.48745 1.00000
  C1 C 0.15278 0.15278 0.53879 1.00000
  C2 C 0.05081 0.05081 0.58119 1.00000
  C3 C 0.38385 0.38385 0.53988 1.00000
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