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Yb(AlFe)6

Alexandria ALEX

Alex-ID: agm005288479 · Space group: Immm (#71)

Basic Information

Formula
Yb(AlFe)6
Alex-ID
agm005288479
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.51
ų
Cell a
6.5450
Å
Cell b
6.5450
Å
Cell c
6.5450
Å
α angle
135.25
°
β angle
99.12
°
γ angle
97.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb(AlFe)6
Yb
1.00 · 7.7%
Al
6.00 · 46.2%
Fe
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3412
eV/atom
Corrected total energy
-79.2111
eV
Raw total energy
-79.2111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
17.2426
Total magnetisation
10.3171
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

Yb(AlFe)6

Computed at

2023-05-06 12:49:09.998562

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: agm005288479).

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 agm005288479
data_agm005288479
_cell_length_a     6.54502
_cell_length_b     6.54502
_cell_length_c     6.54502
_cell_angle_alpha  135.24705
_cell_angle_beta   99.11753
_cell_angle_gamma  97.54997
_cell_volume       182.50883
_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
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.65486 0.65486 0.00000 1.00000
  Al2 Al 0.34514 0.34514 0.00000 1.00000
  Al3 Al 0.33449 0.00000 0.33449 1.00000
  Al4 Al 0.66551 0.00000 0.66551 1.00000
  Al5 Al 0.18886 0.68886 0.50000 1.00000
  Al6 Al 0.81114 0.31114 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  Fe5 Fe 0.75795 0.50000 0.25795 1.00000
  Fe6 Fe 0.24205 0.50000 0.74205 1.00000
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