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Er6Fe2Pb

Alexandria ALEX

Alex-ID: agm005707382 · Space group: Immm (#71)

Basic Information

Formula
Er6Fe2Pb
Alex-ID
agm005707382
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
452.07
ų
Cell a
8.3776
Å
Cell b
8.3776
Å
Cell c
8.3776
Å
α angle
107.24
°
β angle
111.18
°
γ angle
110.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Fe2Pb
Er
12.00 · 66.7%
Fe
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.1952
eV/atom
Corrected total energy
-99.5344
eV
Raw total energy
-99.5344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
17.1501
Total magnetisation
2.7058
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Er3Fe ErFe2 Er5Pb3

Computed at

2023-07-07 01:22:39.492975

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: agm005707382).

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 agm005707382
data_agm005707382
_cell_length_a     8.37765
_cell_length_b     8.37765
_cell_length_c     8.37765
_cell_angle_alpha  107.23790
_cell_angle_beta   111.18117
_cell_angle_gamma  110.01962
_cell_volume       452.06942
_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
  Er1 Er 0.52308 0.81226 0.71082 1.00000
  Er2 Er 0.47692 0.18774 0.28918 1.00000
  Er3 Er 0.10144 0.81226 0.28918 1.00000
  Er4 Er 0.89856 0.18774 0.71082 1.00000
  Er5 Er 0.77956 0.00977 0.23021 1.00000
  Er6 Er 0.22044 0.99023 0.76979 1.00000
  Er7 Er 0.22044 0.45065 0.23021 1.00000
  Er8 Er 0.77956 0.54935 0.76979 1.00000
  Er9 Er 0.70010 0.31321 0.01331 1.00000
  Er10 Er 0.29990 0.68679 0.98669 1.00000
  Er11 Er 0.29990 0.31321 0.61311 1.00000
  Er12 Er 0.70010 0.68679 0.38689 1.00000
  Fe1 Fe 0.50000 0.10881 0.60881 1.00000
  Fe2 Fe 0.50000 0.89119 0.39119 1.00000
  Fe3 Fe 0.61284 0.61284 1.00000 1.00000
  Fe4 Fe 0.38716 0.38716 0.00000 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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