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ErPuIr

Alexandria ALEX

Alex-ID: agm005677712 · Space group: Ima2 (#46)

Basic Information

Formula
ErPuIr
Alex-ID
agm005677712
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
387.85
ų
Cell a
8.3803
Å
Cell b
8.3803
Å
Cell c
8.3803
Å
α angle
133.64
°
β angle
105.74
°
γ angle
92.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPuIr
Er
6.00 · 33.3%
Pu
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.3387
eV/atom
Formation energy
-0.2646
eV/atom
Corrected total energy
-171.2980
eV
Raw total energy
-171.2980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
36.0319
Total magnetisation
-0.0046
μB

Additional Information

Prototype ID

ABC_10827_spg46

Decomposition

Pu5Ir3 Er5Ir3 Pu

Computed at

2023-06-20 19:32:59.504950

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: agm005677712).

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 agm005677712
data_agm005677712
_cell_length_a     8.38035
_cell_length_b     8.38035
_cell_length_c     8.38035
_cell_angle_alpha  133.63510
_cell_angle_beta   105.73678
_cell_angle_gamma  92.21897
_cell_volume       387.84826
_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 0.47354 0.23564 0.26210 1.00000
  Er2 Er 0.52646 0.78856 0.76210 1.00000
  Er3 Er 0.75448 0.68051 0.42603 1.00000
  Er4 Er 0.24552 0.67154 0.92603 1.00000
  Er5 Er 0.04332 0.84328 0.29996 1.00000
  Er6 Er 0.95668 0.25663 0.79996 1.00000
  Pu1 Pu 0.00000 0.03875 0.03875 1.00000
  Pu2 Pu 0.50000 0.03875 0.53875 1.00000
  Pu3 Pu 0.60141 0.45826 0.85122 1.00000
  Pu4 Pu 0.39859 0.24981 0.85686 1.00000
  Pu5 Pu 0.89295 0.24981 0.35122 1.00000
  Pu6 Pu 0.10705 0.45826 0.35686 1.00000
  Ir1 Ir 0.27465 0.26274 0.48809 1.00000
  Ir2 Ir 0.72535 0.21343 0.98809 1.00000
  Ir3 Ir 0.83724 0.58043 0.75403 1.00000
  Ir4 Ir 0.16276 0.91679 0.74319 1.00000
  Ir5 Ir 0.67360 0.91679 0.25403 1.00000
  Ir6 Ir 0.32640 0.58043 0.24319 1.00000
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