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Er4PuCd5

Alexandria ALEX

Alex-ID: agm006038320 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er4PuCd5
Alex-ID
agm006038320
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
258.42
ų
Cell a
3.7051
Å
Cell b
3.7051
Å
Cell c
18.8245
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4PuCd5
Er
4.00 · 40.0%
Pu
1.00 · 10.0%
Cd
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.2315
eV/atom
Corrected total energy
-39.5157
eV
Raw total energy
-39.5157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2476
Total magnetisation
6.0290
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

ErCd2 Pu ErCd

Computed at

2023-10-10 21:19:09

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: agm006038320).

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 agm006038320
data_agm006038320
_cell_length_a     3.70513
_cell_length_b     3.70513
_cell_length_c     18.82453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.42240
_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 0.00000 0.00000 0.20395 1.00000
  Er2 Er 0.00000 0.00000 0.40131 1.00000
  Er3 Er 0.00000 0.00000 0.59869 1.00000
  Er4 Er 0.00000 0.00000 0.79605 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.10865 1.00000
  Cd2 Cd 0.50000 0.50000 0.30252 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  Cd4 Cd 0.50000 0.50000 0.69748 1.00000
  Cd5 Cd 0.50000 0.50000 0.89135 1.00000
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