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AlCr2Fe5B2

Alexandria ALEX

Alex-ID: agm005138640 · Space group: P4/mbm (#127)

Basic Information

Formula
AlCr2Fe5B2
Alex-ID
agm005138640
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
200.69
ų
Cell a
2.7651
Å
Cell b
8.5193
Å
Cell c
8.5193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCr2Fe5B2
Al
2.00 · 10.0%
Cr
4.00 · 20.0%
Fe
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.2139
eV/atom
Corrected total energy
-161.6000
eV
Raw total energy
-161.6000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9579
Total magnetisation
2.1137
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

AlFe4 CrB Fe

Computed at

2022-07-14 13:11:18.979586

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: agm005138640).

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 agm005138640
data_agm005138640
_cell_length_a     2.76511
_cell_length_b     8.51931
_cell_length_c     8.51931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.68806
_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
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.67697 0.17697 1.00000
  Cr2 Cr 0.00000 0.32303 0.82303 1.00000
  Cr3 Cr 0.00000 0.17697 0.32303 1.00000
  Cr4 Cr 0.00000 0.82303 0.67697 1.00000
  Fe1 Fe 0.50000 0.21686 0.06888 1.00000
  Fe2 Fe 0.50000 0.78314 0.93112 1.00000
  Fe3 Fe 0.50000 0.06888 0.78314 1.00000
  Fe4 Fe 0.50000 0.71686 0.43112 1.00000
  Fe5 Fe 0.50000 0.93112 0.21686 1.00000
  Fe6 Fe 0.50000 0.28314 0.56888 1.00000
  Fe7 Fe 0.50000 0.56888 0.71686 1.00000
  Fe8 Fe 0.50000 0.43112 0.28314 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.12403 0.62403 1.00000
  B2 B 0.00000 0.87597 0.37597 1.00000
  B3 B 0.00000 0.62403 0.87597 1.00000
  B4 B 0.00000 0.37597 0.12403 1.00000
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