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HEAS Data Platform · Materials Science Database

B3C2

Alexandria ALEX

Alex-ID: agm006147484 · Space group: I4_1/amd (#141)

Basic Information

Formula
B3C2
Alex-ID
agm006147484
Elements
2
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
67.36
ų
Cell a
11.5123
Å
Cell b
11.5123
Å
Cell c
11.5123
Å
α angle
167.87
°
β angle
167.87
°
γ angle
17.19
°

Composition

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

Energy & Stability

Energy above hull
0.4365
eV/atom
Formation energy
0.3601
eV/atom
Corrected total energy
-73.3595
eV
Raw total energy
-73.3595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_1111_spg74

Decomposition

B4C C

Computed at

2023-08-18 15:45:33.073014

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: agm006147484).

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 agm006147484
data_agm006147484
_cell_length_a     11.51227
_cell_length_b     11.51227
_cell_length_c     11.51227
_cell_angle_alpha  167.87021
_cell_angle_beta   167.87021
_cell_angle_gamma  17.18646
_cell_volume       67.36263
_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 0.94244 0.44244 0.50000 1.00000
  B2 B 0.19244 0.19244 0.00000 1.00000
  B3 B 0.75000 0.25000 0.50000 1.00000
  B4 B 0.00000 0.00000 0.00000 1.00000
  B5 B 0.55756 0.05756 0.50000 1.00000
  B6 B 0.80756 0.80756 0.00000 1.00000
  C1 C 0.39328 0.39328 0.00000 1.00000
  C2 C 0.35672 0.85672 0.50000 1.00000
  C3 C 0.60672 0.60672 0.00000 1.00000
  C4 C 0.14328 0.64328 0.50000 1.00000
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