Navigation

HEAS Data Platform · Materials Science Database

Er2PuRh4

Alexandria ALEX

Alex-ID: agm006018745 · Space group: C2/m (#12)

Basic Information

Formula
Er2PuRh4
Alex-ID
agm006018745
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.10
ų
Cell a
4.5581
Å
Cell b
4.5581
Å
Cell c
7.4907
Å
α angle
85.68
°
β angle
85.68
°
γ angle
66.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PuRh4
Er
2.00 · 28.6%
Pu
1.00 · 14.3%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1923
eV/atom
Formation energy
-0.5529
eV/atom
Corrected total energy
-56.7340
eV
Raw total energy
-56.7340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.8640
Total magnetisation
3.8390
μB

Additional Information

Prototype ID

AB2C4_2878_spg12

Decomposition

PuRh2 ErRh

Computed at

2023-10-15 17:35:41

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: agm006018745).

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 agm006018745
data_agm006018745
_cell_length_a     4.55807
_cell_length_b     4.55808
_cell_length_c     7.49072
_cell_angle_alpha  85.68246
_cell_angle_beta   85.68211
_cell_angle_gamma  66.46680
_cell_volume       142.10475
_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 0.68924 0.68923 0.68168 1.00000
  Er2 Er 0.31076 0.31077 0.31832 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.93735 0.93735 0.34650 1.00000
  Rh2 Rh 0.06265 0.06265 0.65350 1.00000
  Rh3 Rh 0.65938 0.65938 0.10554 1.00000
  Rh4 Rh 0.34062 0.34062 0.89446 1.00000
Get direct link