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Cu3(B2C)2

Alexandria ALEX

Alex-ID: agm021685451 · Space group: C2 (#5)

Basic Information

Formula
Cu3(B2C)2
Alex-ID
agm021685451
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
78.14
ų
Cell a
4.4383
Å
Cell b
4.4383
Å
Cell c
5.7092
Å
α angle
56.76
°
β angle
56.76
°
γ angle
67.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3(B2C)2
Cu
3.00 · 33.3%
B
4.00 · 44.4%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3778
eV/atom
Formation energy
0.3211
eV/atom
Corrected total energy
-54.7472
eV
Raw total energy
-54.7472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_2638_spg5

Decomposition

B4C Cu C

Computed at

2024-06-16 21:13:23

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: agm021685451).

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 agm021685451
data_agm021685451
_cell_length_a     4.43831
_cell_length_b     4.43831
_cell_length_c     5.70922
_cell_angle_alpha  56.75674
_cell_angle_beta   56.75674
_cell_angle_gamma  67.57845
_cell_volume       78.13835
_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 0.65016 0.97216 0.36299 1.00000
  Cu2 Cu 0.40981 0.59019 0.00000 1.00000
  Cu3 Cu 0.02784 0.34984 0.63701 1.00000
  B1 B 0.99310 0.68022 0.84981 1.00000
  B2 B 0.63521 0.36479 0.50000 1.00000
  B3 B 0.99126 0.00874 0.50000 1.00000
  B4 B 0.31978 0.00690 0.15019 1.00000
  C1 C 0.65339 0.68104 0.16832 1.00000
  C2 C 0.31896 0.34661 0.83168 1.00000
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