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Al(BC10)2

Alexandria ALEX

Alex-ID: agm070938245 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Al(BC10)2
Alex-ID
agm070938245
Elements
3
Sites
23
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
151.49
ų
Cell a
6.7577
Å
Cell b
6.6454
Å
Cell c
5.2047
Å
α angle
68.29
°
β angle
66.02
°
γ angle
45.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(BC10)2
Al
1.00 · 4.3%
B
2.00 · 8.7%
C
20.00 · 87.0%

Energy & Stability

Energy above hull
0.5342
eV/atom
Formation energy
0.5152
eV/atom
Corrected total energy
-189.7280
eV
Raw total energy
-189.7280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C20_2_spg69

Decomposition

Al3BC3 B4C C

Computed at

2024-07-18 16:34:33.448357

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: agm070938245).

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 agm070938245
data_agm070938245
_cell_length_a     6.75774
_cell_length_b     6.64545
_cell_length_c     5.20467
_cell_angle_alpha  68.29429
_cell_angle_beta   66.01577
_cell_angle_gamma  45.68994
_cell_volume       151.48650
_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 0.00000 0.00000 0.00000 1.00000
  B1 B 0.78194 0.78194 0.21806 1.00000
  B2 B 0.21806 0.21806 0.78194 1.00000
  C1 C 0.39404 0.35837 0.27449 1.00000
  C2 C 0.60596 0.64163 0.72551 1.00000
  C3 C 0.97310 0.27449 0.35837 1.00000
  C4 C 0.02690 0.72551 0.64163 1.00000
  C5 C 0.27449 0.97310 0.39404 1.00000
  C6 C 0.72551 0.02690 0.60596 1.00000
  C7 C 0.35837 0.39404 0.97310 1.00000
  C8 C 0.64163 0.60596 0.02690 1.00000
  C9 C 0.48223 0.11870 0.88130 1.00000
  C10 C 0.51777 0.88130 0.11870 1.00000
  C11 C 0.88130 0.51777 0.48223 1.00000
  C12 C 0.11870 0.48223 0.51777 1.00000
  C13 C 0.28531 0.71469 0.50672 1.00000
  C14 C 0.71469 0.28531 0.49328 1.00000
  C15 C 0.49328 0.50672 0.71469 1.00000
  C16 C 0.50672 0.49328 0.28531 1.00000
  C17 C 0.03766 0.60037 0.96234 1.00000
  C18 C 0.96234 0.39963 0.03766 1.00000
  C19 C 0.39963 0.96234 0.60037 1.00000
  C20 C 0.60037 0.03766 0.39963 1.00000
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