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Er2Pu3Al4

Alexandria ALEX

Alex-ID: agm012015996 · Space group: C2/m (#12)

Basic Information

Formula
Er2Pu3Al4
Alex-ID
agm012015996
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.01
ų
Cell a
6.0148
Å
Cell b
6.0148
Å
Cell c
11.2296
Å
α angle
73.44
°
β angle
73.44
°
γ angle
32.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Pu3Al4
Er
2.00 · 22.2%
Pu
3.00 · 33.3%
Al
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2536
eV/atom
Formation energy
-0.0891
eV/atom
Corrected total energy
-67.9057
eV
Raw total energy
-67.9057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
20.9698
Total magnetisation
-5.6971
μB

Additional Information

Prototype ID

A2B3C4_140_spg12

Decomposition

ErAl2 Pu

Computed at

2024-05-28 07:37:45.109886

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: agm012015996).

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 agm012015996
data_agm012015996
_cell_length_a     6.01481
_cell_length_b     6.01481
_cell_length_c     11.22961
_cell_angle_alpha  73.44388
_cell_angle_beta   73.44388
_cell_angle_gamma  32.24544
_cell_volume       207.00616
_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 0.66866 0.66866 0.26588 1.00000
  Er2 Er 0.33134 0.33134 0.73412 1.00000
  Pu1 Pu 0.63196 0.63196 0.98097 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.36804 0.36804 0.01903 1.00000
  Al1 Al 0.31492 0.31492 0.40297 1.00000
  Al2 Al 0.04184 0.04184 0.78477 1.00000
  Al3 Al 0.95816 0.95816 0.21523 1.00000
  Al4 Al 0.68508 0.68508 0.59703 1.00000
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