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Er4Rh2Pb5

Alexandria ALEX

Alex-ID: agm003368043 · Space group: P2/m (#10)

Basic Information

Formula
Er4Rh2Pb5
Alex-ID
agm003368043
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
282.44
ų
Cell a
3.5842
Å
Cell b
8.0495
Å
Cell c
9.8107
Å
α angle
93.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Rh2Pb5
Er
4.00 · 36.4%
Rh
2.00 · 18.2%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5694
eV/atom
Corrected total energy
-57.7589
eV
Raw total energy
-57.7589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
4.4287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Er4Rh2Pb5

Computed at

2022-02-05 13:11:57.134704

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: agm003368043).

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 agm003368043
data_agm003368043
_cell_length_a     3.58416
_cell_length_b     8.04949
_cell_length_c     9.81068
_cell_angle_alpha  93.73842
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.44222
_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 0.50000 0.80418 0.56876 1.00000
  Er2 Er 0.50000 0.19946 0.83841 1.00000
  Er3 Er 0.50000 0.19582 0.43124 1.00000
  Er4 Er 0.50000 0.80054 0.16159 1.00000
  Rh1 Rh 0.00000 0.08493 0.63687 1.00000
  Rh2 Rh 0.00000 0.91507 0.36313 1.00000
  Pb1 Pb 0.00000 0.53831 0.33906 1.00000
  Pb2 Pb 0.00000 0.14001 0.13323 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.85999 0.86677 1.00000
  Pb5 Pb 0.00000 0.46169 0.66094 1.00000
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