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Er2Pu3Ni2

Alexandria ALEX

Alex-ID: agm009593185 · Space group: C2/m (#12)

Basic Information

Formula
Er2Pu3Ni2
Alex-ID
agm009593185
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.27
ų
Cell a
5.5890
Å
Cell b
5.5890
Å
Cell c
7.8426
Å
α angle
58.11
°
β angle
58.11
°
γ angle
46.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Pu3Ni2
Er
2.00 · 28.6%
Pu
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3211
eV/atom
Formation energy
0.0429
eV/atom
Corrected total energy
-63.3890
eV
Raw total energy
-63.3890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.6687
Total magnetisation
1.7387
μB

Additional Information

Prototype ID

A2B2C3_548_spg12

Decomposition

Pu ErNi

Computed at

2024-04-19 09:27:14.065411

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: agm009593185).

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 agm009593185
data_agm009593185
_cell_length_a     5.58895
_cell_length_b     5.58895
_cell_length_c     7.84263
_cell_angle_alpha  58.11344
_cell_angle_beta   58.11344
_cell_angle_gamma  46.44325
_cell_volume       145.27229
_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 0.31168 0.31168 0.10259 1.00000
  Er2 Er 0.68832 0.68832 0.89741 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.75957 0.75957 0.44976 1.00000
  Pu3 Pu 0.24043 0.24043 0.55024 1.00000
  Ni1 Ni 0.02443 0.02443 0.13501 1.00000
  Ni2 Ni 0.97557 0.97557 0.86499 1.00000
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