Navigation

HEAS Data Platform · Materials Science Database

Al3BC

Alexandria ALEX

Alex-ID: agm003206366 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Al3BC
Alex-ID
agm003206366
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
122.70
ų
Cell a
3.5007
Å
Cell b
3.5007
Å
Cell c
11.5612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3BC
Al
6.00 · 60.0%
B
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0981
eV/atom
Corrected total energy
-55.2574
eV
Raw total energy
-55.2574
eV

Electronic Structure

Indirect band gap
0.6058
eV
Direct band gap
1.5581
eV
DOS at Fermi level
-0.0299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_95_spg194

Decomposition

Al3BC

Computed at

2021-12-03 17:30:44.958668

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: agm003206366).

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 agm003206366
data_agm003206366
_cell_length_a     3.50066
_cell_length_b     3.50066
_cell_length_c     11.56119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       122.69653
_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
  Al1 Al 0.33333 0.66667 0.42436 1.00000
  Al2 Al 0.66667 0.33333 0.57564 1.00000
  Al3 Al 0.66667 0.33333 0.92436 1.00000
  Al4 Al 0.33333 0.66667 0.07564 1.00000
  Al5 Al 0.00000 0.00000 0.25000 1.00000
  Al6 Al 0.00000 0.00000 0.75000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  C1 C 0.66667 0.33333 0.75000 1.00000
  C2 C 0.33333 0.66667 0.25000 1.00000
Get direct link