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Er5RuPb2

Alexandria ALEX

Alex-ID: agm003469271 · Space group: Cmcm (#63)

Basic Information

Formula
Er5RuPb2
Alex-ID
agm003469271
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
557.37
ų
Cell a
5.4373
Å
Cell b
8.6564
Å
Cell c
12.4733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5RuPb2
Er
10.00 · 62.5%
Ru
2.00 · 12.5%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4464
eV/atom
Formation energy
-0.0442
eV/atom
Corrected total energy
-79.7211
eV
Raw total energy
-79.7211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
11.1904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_415_spg63

Decomposition

Er5RuPb2

Computed at

2022-02-22 21:45:44.311235

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: agm003469271).

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 agm003469271
data_agm003469271
_cell_length_a     5.43726
_cell_length_b     8.65638
_cell_length_c     12.47328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.30414
_cell_volume       557.37497
_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 0.92384 0.84767 0.89179 1.00000
  Er2 Er 0.92384 0.84767 0.60821 1.00000
  Er3 Er 0.29474 0.58948 0.42878 1.00000
  Er4 Er 0.29474 0.58948 0.07122 1.00000
  Er5 Er 0.70728 0.41456 0.25000 1.00000
  Er6 Er 0.29272 0.58544 0.75000 1.00000
  Er7 Er 0.70526 0.41052 0.57122 1.00000
  Er8 Er 0.70526 0.41052 0.92878 1.00000
  Er9 Er 0.07616 0.15233 0.10821 1.00000
  Er10 Er 0.07616 0.15233 0.39179 1.00000
  Ru1 Ru 0.80802 0.61603 0.75000 1.00000
  Ru2 Ru 0.19198 0.38397 0.25000 1.00000
  Pb1 Pb 0.88177 0.76354 0.37491 1.00000
  Pb2 Pb 0.88177 0.76354 0.12509 1.00000
  Pb3 Pb 0.11823 0.23646 0.62509 1.00000
  Pb4 Pb 0.11823 0.23646 0.87491 1.00000
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