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Er2PuRh3

Alexandria ALEX

Alex-ID: agm017991250 · Space group: Cmmm (#65)

Basic Information

Formula
Er2PuRh3
Alex-ID
agm017991250
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
237.64
ų
Cell a
7.5175
Å
Cell b
7.5175
Å
Cell c
7.0165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PuRh3
Er
4.00 · 33.3%
Pu
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.7298
eV/atom
Corrected total energy
-99.7811
eV
Raw total energy
-99.7811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
26.4688
Total magnetisation
9.6084
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

PuRh ErRh

Computed at

2024-10-26 01:20:06.821975

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: agm017991250).

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 agm017991250
data_agm017991250
_cell_length_a     7.51753
_cell_length_b     7.51753
_cell_length_c     7.01649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17948
_cell_volume       237.64119
_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 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.33404 0.66596 0.00000 1.00000
  Er4 Er 0.66596 0.33404 0.00000 1.00000
  Pu1 Pu 0.33228 0.66772 0.50000 1.00000
  Pu2 Pu 0.66772 0.33228 0.50000 1.00000
  Rh1 Rh 0.83386 0.16614 0.24466 1.00000
  Rh2 Rh 0.50000 0.50000 0.74987 1.00000
  Rh3 Rh 0.16614 0.83386 0.75534 1.00000
  Rh4 Rh 0.83386 0.16614 0.75534 1.00000
  Rh5 Rh 0.16614 0.83386 0.24466 1.00000
  Rh6 Rh 0.50000 0.50000 0.25013 1.00000
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