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AlCrB

Alexandria ALEX

Alex-ID: agm005662425 · Space group: Cmcm (#63)

Basic Information

Formula
AlCrB
Alex-ID
agm005662425
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
61.78
ų
Cell a
2.9674
Å
Cell b
3.0047
Å
Cell c
7.0901
Å
α angle
102.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCrB
Al
2.00 · 33.3%
Cr
2.00 · 33.3%
B
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.3873
eV/atom
Corrected total energy
-42.4166
eV
Raw total energy
-42.4166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
2.1934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Al(CrB)2 Al

Computed at

2023-06-16 21:34:37.023731

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: agm005662425).

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 agm005662425
data_agm005662425
_cell_length_a     2.96737
_cell_length_b     3.00472
_cell_length_c     7.09007
_cell_angle_alpha  102.23348
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       61.78034
_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 0.25000 0.30838 0.61676 1.00000
  Al2 Al 0.75000 0.69162 0.38324 1.00000
  Cr1 Cr 0.25000 0.08415 0.16830 1.00000
  Cr2 Cr 0.75000 0.91585 0.83170 1.00000
  B1 B 0.25000 0.46758 0.93516 1.00000
  B2 B 0.75000 0.53242 0.06484 1.00000
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