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HEAS Data Platform · Materials Science Database

B3C2

Alexandria ALEX

Alex-ID: agm006147459 · Space group: Imma (#74)

Basic Information

Formula
B3C2
Alex-ID
agm006147459
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
67.76
ų
Cell a
11.4814
Å
Cell b
11.4814
Å
Cell c
11.4814
Å
α angle
168.04
°
β angle
167.52
°
γ angle
17.32
°

Composition

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

Energy & Stability

Energy above hull
0.4300
eV/atom
Formation energy
0.3535
eV/atom
Corrected total energy
-73.4251
eV
Raw total energy
-73.4250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_1111_spg74

Decomposition

B4C C

Computed at

2023-08-18 15:56:13.879779

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: agm006147459).

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 agm006147459
data_agm006147459
_cell_length_a     11.48139
_cell_length_b     11.48139
_cell_length_c     11.48139
_cell_angle_alpha  168.03849
_cell_angle_beta   167.52333
_cell_angle_gamma  17.31728
_cell_volume       67.76382
_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 0.66279 0.41279 0.75000 1.00000
  B2 B 0.72193 0.97193 0.25000 1.00000
  B3 B 0.47032 0.22032 0.75000 1.00000
  B4 B 0.52968 0.77968 0.25000 1.00000
  B5 B 0.27807 0.02807 0.75000 1.00000
  B6 B 0.33721 0.58721 0.25000 1.00000
  C1 C 0.07744 0.82744 0.75000 1.00000
  C2 C 0.11484 0.36484 0.25000 1.00000
  C3 C 0.88516 0.63516 0.75000 1.00000
  C4 C 0.92256 0.17256 0.25000 1.00000
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