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HEAS Data Platform · Materials Science Database

B3C2

Alexandria ALEX

Alex-ID: agm006147398 · Space group: Imm2 (#44)

Basic Information

Formula
B3C2
Alex-ID
agm006147398
Elements
2
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
73.28
ų
Cell a
7.1981
Å
Cell b
7.1981
Å
Cell c
7.1981
Å
α angle
159.36
°
β angle
146.07
°
γ angle
40.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3C2
B
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4408
eV/atom
Formation energy
0.3643
eV/atom
Corrected total energy
-73.3172
eV
Raw total energy
-73.3172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0675
eV
DOS at Fermi level
1.4193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_1110_spg74

Decomposition

B4C C

Computed at

2023-08-18 15:43:15.174772

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: agm006147398).

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 agm006147398
data_agm006147398
_cell_length_a     7.19812
_cell_length_b     7.19812
_cell_length_c     7.19812
_cell_angle_alpha  159.35793
_cell_angle_beta   146.06849
_cell_angle_gamma  40.04794
_cell_volume       73.27779
_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 0.69917 0.76960 0.92958 1.00000
  B2 B 0.65364 0.60190 0.05173 1.00000
  B3 B 0.34468 0.07734 0.26734 1.00000
  B4 B 0.44983 0.39810 0.05173 1.00000
  B5 B 0.19000 0.92266 0.26734 1.00000
  B6 B 0.15998 0.23040 0.92958 1.00000
  C1 C 0.53794 0.29465 0.24329 1.00000
  C2 C 0.94864 0.70535 0.24329 1.00000
  C3 C 0.98660 0.00000 0.98660 1.00000
  C4 C 0.77953 0.50000 0.27953 1.00000
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