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Er7Pu2Sc3

Alexandria ALEX

Alex-ID: agm101096504 · Space group: R-3 (#148)

Basic Information

Formula
Er7Pu2Sc3
Alex-ID
agm101096504
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
340.12
ų
Cell a
5.9674
Å
Cell b
5.9675
Å
Cell c
11.5524
Å
α angle
75.04
°
β angle
75.04
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7Pu2Sc3
Er
7.00 · 58.3%
Pu
2.00 · 16.7%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
0.0666
eV/atom
Corrected total energy
-78.7991
eV
Raw total energy
-78.7991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
26.6301
Total magnetisation
-12.3066
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

Er Pu Sc

Computed at

2025-05-17 13:00:27

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: agm101096504).

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 agm101096504
data_agm101096504
_cell_length_a     5.96735
_cell_length_b     5.96748
_cell_length_c     11.55239
_cell_angle_alpha  75.04422
_cell_angle_beta   75.03667
_cell_angle_gamma  60.01325
_cell_volume       340.11526
_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 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.58297 0.24663 0.24994 1.00000
  Er3 Er 0.92085 0.58221 0.24997 1.00000
  Er4 Er 0.24734 0.92012 0.24993 1.00000
  Er5 Er 0.41703 0.75337 0.75006 1.00000
  Er6 Er 0.75266 0.07988 0.75007 1.00000
  Er7 Er 0.07915 0.41779 0.75003 1.00000
  Pu1 Pu 0.66595 0.66594 0.00202 1.00000
  Pu2 Pu 0.33405 0.33406 0.99798 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.83374 0.83371 0.49873 1.00000
  Sc3 Sc 0.16626 0.16629 0.50127 1.00000
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