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Er2Pu(GaIr)3

Alexandria ALEX

Alex-ID: agm032976007 · Space group: Amm2 (#38)

Basic Information

Formula
Er2Pu(GaIr)3
Alex-ID
agm032976007
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
171.48
ų
Cell a
7.0752
Å
Cell b
7.0752
Å
Cell c
3.9132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Pu(GaIr)3
Er
2.00 · 22.2%
Pu
1.00 · 11.1%
Ga
3.00 · 33.3%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.8019
eV/atom
Corrected total energy
-66.3452
eV
Raw total energy
-66.3452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.0320
Total magnetisation
-5.0620
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

PuGaIr ErGaIr

Computed at

2025-02-02 02:02:53

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: agm032976007).

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 agm032976007
data_agm032976007
_cell_length_a     7.07517
_cell_length_b     7.07517
_cell_length_c     3.91325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.90888
_cell_volume       171.47966
_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 0.58930 0.99748 0.50000 1.00000
  Er2 Er 0.99748 0.58930 0.50000 1.00000
  Pu1 Pu 0.41493 0.41493 0.50000 1.00000
  Ga1 Ga 0.76082 0.76082 0.00000 1.00000
  Ga2 Ga 0.25106 0.99043 0.00000 1.00000
  Ga3 Ga 0.99043 0.25106 0.00000 1.00000
  Ir1 Ir 0.65211 0.33573 0.00000 1.00000
  Ir2 Ir 0.33573 0.65211 0.00000 1.00000
  Ir3 Ir 0.00731 0.00731 0.50000 1.00000
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