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Y6Fe2Pb

Alexandria ALEX

Alex-ID: agm005698130 · Space group: Immm (#71)

Basic Information

Formula
Y6Fe2Pb
Alex-ID
agm005698130
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
473.08
ų
Cell a
8.5053
Å
Cell b
8.5053
Å
Cell c
8.5053
Å
α angle
107.26
°
β angle
111.08
°
γ angle
110.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Fe2Pb
Y
12.00 · 66.7%
Fe
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.1851
eV/atom
Corrected total energy
-122.1563
eV
Raw total energy
-122.1563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
17.0543
Total magnetisation
2.8088
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

YFe2 Y5Pb3 Y

Computed at

2023-07-07 02:21:55.199599

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: agm005698130).

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 agm005698130
data_agm005698130
_cell_length_a     8.50530
_cell_length_b     8.50530
_cell_length_c     8.50530
_cell_angle_alpha  107.26222
_cell_angle_beta   111.08214
_cell_angle_gamma  110.09323
_cell_volume       473.07665
_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
  Y1 Y 0.52358 0.81226 0.71132 1.00000
  Y2 Y 0.47642 0.18774 0.28868 1.00000
  Y3 Y 0.10094 0.81226 0.28868 1.00000
  Y4 Y 0.89906 0.18774 0.71132 1.00000
  Y5 Y 0.78196 0.01124 0.22928 1.00000
  Y6 Y 0.21804 0.98876 0.77072 1.00000
  Y7 Y 0.21804 0.44733 0.22928 1.00000
  Y8 Y 0.78196 0.55267 0.77072 1.00000
  Y9 Y 0.70035 0.31214 0.01250 1.00000
  Y10 Y 0.29965 0.68786 0.98750 1.00000
  Y11 Y 0.29965 0.31214 0.61179 1.00000
  Y12 Y 0.70035 0.68786 0.38821 1.00000
  Fe1 Fe 0.50000 0.10685 0.60685 1.00000
  Fe2 Fe 0.50000 0.89315 0.39315 1.00000
  Fe3 Fe 0.61071 0.61071 0.00000 1.00000
  Fe4 Fe 0.38929 0.38929 1.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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