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Er3Rh4Pb

Alexandria ALEX

Alex-ID: agm005969925 · Space group: R-3m (#166)

Basic Information

Formula
Er3Rh4Pb
Alex-ID
agm005969925
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.83
ų
Cell a
4.7674
Å
Cell b
4.7674
Å
Cell c
8.2858
Å
α angle
73.28
°
β angle
73.28
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Rh4Pb
Pb
1.00 · 12.5%
Rh
4.00 · 50.0%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.7556
eV/atom
Corrected total energy
-52.8478
eV
Raw total energy
-52.8478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4361
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

ErRhPb ErRh2 ErRh

Computed at

2023-10-04 02:49:08.405291

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: agm005969925).

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 agm005969925
data_agm005969925
_cell_length_a     4.76741
_cell_length_b     4.76741
_cell_length_c     8.28584
_cell_angle_alpha  73.28063
_cell_angle_beta   73.28063
_cell_angle_gamma  60.00000
_cell_volume       153.83041
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.87389 0.87389 0.37834 1.00000
  Rh2 Rh 0.37847 0.37847 0.86459 1.00000
  Rh3 Rh 0.12611 0.12611 0.62166 1.00000
  Rh4 Rh 0.62153 0.62153 0.13541 1.00000
  Er1 Er 0.25349 0.25349 0.23954 1.00000
  Er2 Er 0.74651 0.74651 0.76046 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
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