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Er2TmPuRh4

Alexandria ALEX

Alex-ID: agm017179846 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er2TmPuRh4
Alex-ID
agm017179846
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.60
ų
Cell a
8.3565
Å
Cell b
8.3565
Å
Cell c
8.3565
Å
α angle
33.42
°
β angle
33.42
°
γ angle
33.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TmPuRh4
Er
2.00 · 25.0%
Tm
1.00 · 12.5%
Pu
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.7892
eV/atom
Corrected total energy
-63.6486
eV
Raw total energy
-63.6486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1825
Total magnetisation
-4.9625
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Er2TmRh3 PuRh

Computed at

2025-07-01 09:11:52

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: agm017179846).

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 agm017179846
data_agm017179846
_cell_length_a     8.35647
_cell_length_b     8.35647
_cell_length_c     8.35647
_cell_angle_alpha  33.41586
_cell_angle_beta   33.41586
_cell_angle_gamma  33.41586
_cell_volume       157.60103
_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 0.25100 0.25100 0.25100 1.00000
  Er2 Er 0.74900 0.74900 0.74900 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.87511 0.87511 0.87511 1.00000
  Rh2 Rh 0.62582 0.62582 0.62582 1.00000
  Rh3 Rh 0.12489 0.12489 0.12489 1.00000
  Rh4 Rh 0.37418 0.37418 0.37418 1.00000
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