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BC4

Alexandria ALEX

Alex-ID: agm006147294 · Space group: C2 (#5)

Basic Information

Formula
BC4
Alex-ID
agm006147294
Elements
2
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
61.00
ų
Cell a
4.4470
Å
Cell b
4.4470
Å
Cell c
4.5116
Å
α angle
98.77
°
β angle
100.28
°
γ angle
131.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC4
B
2.00 · 20.0%
C
8.00 · 80.0%

Energy & Stability

Energy above hull
0.3355
eV/atom
Formation energy
0.3100
eV/atom
Corrected total energy
-84.0462
eV
Raw total energy
-84.0461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0797
eV
DOS at Fermi level
1.6402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_835_spg88

Decomposition

B4C C

Computed at

2023-08-18 12:07:37.205396

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: agm006147294).

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 agm006147294
data_agm006147294
_cell_length_a     4.44697
_cell_length_b     4.44697
_cell_length_c     4.51161
_cell_angle_alpha  98.76808
_cell_angle_beta   100.27635
_cell_angle_gamma  131.63325
_cell_volume       60.99829
_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
  B1 B 0.20068 0.60107 0.79801 1.00000
  B2 B 0.40305 0.20267 0.60199 1.00000
  C1 C 0.24674 0.73700 0.48481 1.00000
  C2 C 0.45390 0.35324 0.29136 1.00000
  C3 C 0.59895 0.79879 0.39711 1.00000
  C4 C 0.66188 0.96254 0.10864 1.00000
  C5 C 0.80051 0.40051 0.20000 1.00000
  C6 C 0.85219 0.56193 0.91519 1.00000
  C7 C 0.00168 0.00183 0.00289 1.00000
  C8 C 0.03043 0.13043 0.70000 1.00000
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