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B2C

Alexandria ALEX

Alex-ID: agm006148682 · Space group: P1 (#1)

Basic Information

Formula
B2C
Alex-ID
agm006148682
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
78.34
ų
Cell a
3.3928
Å
Cell b
4.1324
Å
Cell c
5.7778
Å
α angle
89.78
°
β angle
80.81
°
γ angle
78.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2C
B
8.00 · 66.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5972
eV/atom
Formation energy
0.5122
eV/atom
Corrected total energy
-84.1684
eV
Raw total energy
-84.1684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2851
eV
DOS at Fermi level
1.3334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3596_spg1

Decomposition

B4C C

Computed at

2023-08-18 15:09:45.982986

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: agm006148682).

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 agm006148682
data_agm006148682
_cell_length_a     3.39277
_cell_length_b     4.13239
_cell_length_c     5.77783
_cell_angle_alpha  89.77977
_cell_angle_beta   80.80921
_cell_angle_gamma  78.55146
_cell_volume       78.34321
_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 0.02943 0.06622 0.01721 1.00000
  B2 B 0.21580 0.94937 0.74563 1.00000
  B3 B 0.30641 0.34869 0.83481 1.00000
  B4 B 0.69346 0.70311 0.68099 1.00000
  B5 B 0.88134 0.60598 0.39138 1.00000
  B6 B 0.98039 0.99240 0.49740 1.00000
  B7 B 0.31745 0.31062 0.38460 1.00000
  B8 B 0.55352 0.32032 0.08289 1.00000
  C1 C 0.61573 0.34031 0.57048 1.00000
  C2 C 0.30883 0.99459 0.22312 1.00000
  C3 C 0.65570 0.67409 0.16058 1.00000
  C4 C 0.94194 0.69432 0.91093 1.00000
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