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Er6RePb2

Alexandria ALEX

Alex-ID: agm033563877 · Space group: P-62m (#189)

Basic Information

Formula
Er6RePb2
Alex-ID
agm033563877
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
248.46
ų
Cell a
8.0682
Å
Cell b
8.0682
Å
Cell c
4.4073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6RePb2
Er
6.00 · 66.7%
Re
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.3271
eV/atom
Corrected total energy
-50.1861
eV
Raw total energy
-50.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3727
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_86_spg147

Decomposition

Er5Pb3 ErRe2 Er

Computed at

2024-12-26 12:10:05

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: agm033563877).

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 agm033563877
data_agm033563877
_cell_length_a     8.06817
_cell_length_b     8.06817
_cell_length_c     4.40733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.45952
_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 0.60812 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.60812 0.50000 1.00000
  Er3 Er 0.39188 0.39188 0.50000 1.00000
  Er4 Er 0.76056 0.76056 0.00000 1.00000
  Er5 Er 0.00000 0.23944 0.00000 1.00000
  Er6 Er 0.23944 0.00000 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.66667 0.33333 0.00000 1.00000
  Pb2 Pb 0.33333 0.66667 0.00000 1.00000
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