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AlCoNi2B

Alexandria ALEX

Alex-ID: agm010789142 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
AlCoNi2B
Alex-ID
agm010789142
Elements
4
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
205.53
ų
Cell a
2.8798
Å
Cell b
8.5201
Å
Cell c
8.3769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCoNi2B
Al
4.00 · 20.0%
Co
4.00 · 20.0%
Ni
8.00 · 40.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-0.3244
eV/atom
Corrected total energy
-122.9462
eV
Raw total energy
-122.9462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
14.1786
Total magnetisation
0.0571
μB

Additional Information

Prototype ID

ABCD2_2203_spg55

Decomposition

Al5Ni11 Al3Ni5 CoB

Computed at

2024-06-28 20:23:34.758258

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: agm010789142).

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 agm010789142
data_agm010789142
_cell_length_a     2.87975
_cell_length_b     8.52008
_cell_length_c     8.37689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.53289
_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 0.83992 0.80335 1.00000
  Al2 Al 0.00000 0.16008 0.19665 1.00000
  Al3 Al 0.00000 0.33992 0.69665 1.00000
  Al4 Al 0.00000 0.66008 0.30335 1.00000
  Co1 Co 0.50000 0.91383 0.28212 1.00000
  Co2 Co 0.50000 0.08617 0.71788 1.00000
  Co3 Co 0.50000 0.41383 0.21788 1.00000
  Co4 Co 0.50000 0.58617 0.78212 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.22055 0.44687 1.00000
  Ni4 Ni 0.50000 0.77945 0.55313 1.00000
  Ni5 Ni 0.50000 0.27945 0.94687 1.00000
  Ni6 Ni 0.50000 0.72055 0.05313 1.00000
  Ni7 Ni 0.50000 0.00000 0.00000 1.00000
  Ni8 Ni 0.50000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.37419 0.37459 1.00000
  B2 B 0.00000 0.62581 0.62541 1.00000
  B3 B 0.00000 0.87419 0.12541 1.00000
  B4 B 0.00000 0.12581 0.87459 1.00000
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