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Al2Cu11B13

Alexandria ALEX

Alex-ID: agm005273468 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula
Al2Cu11B13
Alex-ID
agm005273468
Elements
3
Sites
52
Space group
P-43m (#215)
Crystal system
cubic
Volume
513.54
ų
Cell a
8.0080
Å
Cell b
8.0080
Å
Cell c
8.0080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cu11B13
Al
4.00 · 7.7%
Cu
22.00 · 42.3%
B
26.00 · 50.0%

Energy & Stability

Energy above hull
0.6583
eV/atom
Formation energy
0.6134
eV/atom
Corrected total energy
-248.2196
eV
Raw total energy
-248.2196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0625
eV
DOS at Fermi level
17.1512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B11C13_4_spg215

Decomposition

AlCu3 B Cu

Computed at

2024-10-03 21:14:07

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: agm005273468).

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 agm005273468
data_agm005273468
_cell_length_a     8.00802
_cell_length_b     8.00802
_cell_length_c     8.00802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       513.54158
_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 0.61907 0.61907 0.61907 1.00000
  Al2 Al 0.38093 0.38093 0.61907 1.00000
  Al3 Al 0.38093 0.61907 0.38093 1.00000
  Al4 Al 0.61907 0.38093 0.38093 1.00000
  Cu1 Cu 0.14807 0.14807 0.53595 1.00000
  Cu2 Cu 0.85193 0.85193 0.53595 1.00000
  Cu3 Cu 0.85193 0.14807 0.46405 1.00000
  Cu4 Cu 0.53595 0.14807 0.14807 1.00000
  Cu5 Cu 0.14807 0.85193 0.46405 1.00000
  Cu6 Cu 0.53595 0.85193 0.85193 1.00000
  Cu7 Cu 0.46405 0.85193 0.14807 1.00000
  Cu8 Cu 0.46405 0.14807 0.85193 1.00000
  Cu9 Cu 0.14807 0.53595 0.14807 1.00000
  Cu10 Cu 0.14807 0.46405 0.85193 1.00000
  Cu11 Cu 0.85193 0.46405 0.14807 1.00000
  Cu12 Cu 0.85193 0.53595 0.85193 1.00000
  Cu13 Cu 0.29244 0.29244 0.29244 1.00000
  Cu14 Cu 0.70756 0.70756 0.29244 1.00000
  Cu15 Cu 0.70756 0.29244 0.70756 1.00000
  Cu16 Cu 0.29244 0.70756 0.70756 1.00000
  Cu17 Cu 0.14164 0.50000 0.50000 1.00000
  Cu18 Cu 0.85836 0.50000 0.50000 1.00000
  Cu19 Cu 0.50000 0.14164 0.50000 1.00000
  Cu20 Cu 0.50000 0.85836 0.50000 1.00000
  Cu21 Cu 0.50000 0.50000 0.14164 1.00000
  Cu22 Cu 0.50000 0.50000 0.85836 1.00000
  B1 B 0.77257 0.77257 0.77257 1.00000
  B2 B 0.22743 0.22743 0.77257 1.00000
  B3 B 0.22743 0.77257 0.22743 1.00000
  B4 B 0.77257 0.22743 0.22743 1.00000
  B5 B 0.27415 0.00000 0.00000 1.00000
  B6 B 0.72585 0.00000 0.00000 1.00000
  B7 B 0.00000 0.27415 0.00000 1.00000
  B8 B 0.00000 0.72585 0.00000 1.00000
  B9 B 0.00000 0.00000 0.27415 1.00000
  B10 B 0.00000 0.00000 0.72585 1.00000
  B11 B 0.13467 0.13467 0.13467 1.00000
  B12 B 0.86533 0.86533 0.13467 1.00000
  B13 B 0.86533 0.13467 0.86533 1.00000
  B14 B 0.13467 0.86533 0.86533 1.00000
  B15 B 0.25252 0.25252 0.99532 1.00000
  B16 B 0.74748 0.74748 0.99532 1.00000
  B17 B 0.74748 0.25252 0.00468 1.00000
  B18 B 0.99532 0.25252 0.25252 1.00000
  B19 B 0.25252 0.74748 0.00468 1.00000
  B20 B 0.99532 0.74748 0.74748 1.00000
  B21 B 0.00468 0.74748 0.25252 1.00000
  B22 B 0.00468 0.25252 0.74748 1.00000
  B23 B 0.25252 0.99532 0.25252 1.00000
  B24 B 0.25252 0.00468 0.74748 1.00000
  B25 B 0.74748 0.00468 0.25252 1.00000
  B26 B 0.74748 0.99532 0.74748 1.00000
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