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PrEr(PuSb2)2

Alexandria ALEX

Alex-ID: agm004843589 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
PrEr(PuSb2)2
Alex-ID
agm004843589
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
248.11
ų
Cell a
4.4521
Å
Cell b
7.7062
Å
Cell c
7.6720
Å
α angle
109.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr(PuSb2)2
Pr
1.00 · 12.5%
Er
1.00 · 12.5%
Pu
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.8420
eV/atom
Corrected total energy
-61.2361
eV
Raw total energy
-61.2361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
32.4353
Total magnetisation
0.0570
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pu4Sb3 ErSb PrSb PuSb2

Computed at

2022-07-19 17:52:01.515343

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: agm004843589).

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 agm004843589
data_agm004843589
_cell_length_a     4.45205
_cell_length_b     7.70621
_cell_length_c     7.67204
_cell_angle_alpha  109.50354
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.11267
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.25853 0.25534 1.00000
  Sb2 Sb 0.50000 0.74147 0.74466 1.00000
  Sb3 Sb 0.00000 0.25593 0.74962 1.00000
  Sb4 Sb 0.00000 0.74407 0.25038 1.00000
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