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B4C

Alexandria ALEX

Alex-ID: agm006147339 · Space group: C2 (#5)

Basic Information

Formula
B4C
Alex-ID
agm006147339
Elements
2
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
74.42
ų
Cell a
4.3539
Å
Cell b
4.3539
Å
Cell c
4.9254
Å
α angle
105.69
°
β angle
103.81
°
γ angle
115.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B4C
B
8.00 · 80.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5111
eV/atom
Formation energy
0.4092
eV/atom
Corrected total energy
-67.7757
eV
Raw total energy
-67.7757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2309
eV
DOS at Fermi level
1.6202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_834_spg5

Decomposition

B4C

Computed at

2023-08-18 10:19:10.744883

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: agm006147339).

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 agm006147339
data_agm006147339
_cell_length_a     4.35389
_cell_length_b     4.35389
_cell_length_c     4.92542
_cell_angle_alpha  105.68660
_cell_angle_beta   103.80562
_cell_angle_gamma  115.09876
_cell_volume       74.41913
_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 0.17082 0.57082 0.80000 1.00000
  B2 B 0.25171 0.57374 0.45119 1.00000
  B3 B 0.40258 0.35542 0.65943 1.00000
  B4 B 0.44023 0.34023 0.30000 1.00000
  B5 B 0.67280 0.81597 0.37530 1.00000
  B6 B 0.52255 0.00052 0.14881 1.00000
  B7 B 0.84067 0.49750 0.22470 1.00000
  B8 B 0.09599 0.94316 0.94057 1.00000
  C1 C 0.81133 0.54778 0.90646 1.00000
  C2 C 0.04132 0.10488 0.69354 1.00000
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