Navigation

HEAS Data Platform · Materials Science Database

Er2PuRu3

Alexandria ALEX

Alex-ID: agm005682082 · Space group: Cmmm (#65)

Basic Information

Formula
Er2PuRu3
Alex-ID
agm005682082
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
230.21
ų
Cell a
4.7586
Å
Cell b
7.5306
Å
Cell c
6.7709
Å
α angle
90.00
°
β angle
90.01
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PuRu3
Er
4.00 · 33.3%
Pu
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.3445
eV/atom
Corrected total energy
-106.7044
eV
Raw total energy
-106.7044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
15.0190
Total magnetisation
7.2909
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Er2PuRu3

Computed at

2023-08-29 21:16:57.676059

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: agm005682082).

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 agm005682082
data_agm005682082
_cell_length_a     4.75863
_cell_length_b     7.53064
_cell_length_c     6.77089
_cell_angle_alpha  90.00193
_cell_angle_beta   90.00610
_cell_angle_gamma  71.58170
_cell_volume       230.20970
_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 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.33406 0.33188 0.50000 1.00000
  Er4 Er 0.66594 0.66812 0.50000 1.00000
  Pu1 Pu 0.33556 0.32888 0.00000 1.00000
  Pu2 Pu 0.66444 0.67112 1.00000 1.00000
  Ru1 Ru 0.82924 0.34165 0.76506 1.00000
  Ru2 Ru 0.50000 0.00000 0.24080 1.00000
  Ru3 Ru 0.17076 0.65835 0.23494 1.00000
  Ru4 Ru 0.82912 0.34165 0.23494 1.00000
  Ru5 Ru 0.17088 0.65835 0.76506 1.00000
  Ru6 Ru 0.50000 1.00000 0.75920 1.00000
Get direct link