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Er2PuSb3

Alexandria ALEX

Alex-ID: agm042369718 · Space group: I4/mmm (#139)

Basic Information

Formula
Er2PuSb3
Alex-ID
agm042369718
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
177.89
ų
Cell a
9.7731
Å
Cell b
9.7731
Å
Cell c
9.7731
Å
α angle
154.10
°
β angle
154.10
°
γ angle
36.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PuSb3
Er
2.00 · 33.3%
Pu
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.9157
eV/atom
Corrected total energy
-41.3190
eV
Raw total energy
-41.3190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
14.9479
Total magnetisation
5.0701
μB

Additional Information

Prototype ID

AB2C3_4685_spg139

Decomposition

PuSb2 Pu4Sb3 ErSb

Computed at

2025-04-14 06:55:44

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: agm042369718).

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 agm042369718
data_agm042369718
_cell_length_a     9.77311
_cell_length_b     9.77311
_cell_length_c     9.77311
_cell_angle_alpha  154.09688
_cell_angle_beta   154.09688
_cell_angle_gamma  36.95880
_cell_volume       177.89215
_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 0.16701 0.16701 0.00000 1.00000
  Er2 Er 0.83299 0.83299 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.33217 0.33217 0.00000 1.00000
  Sb3 Sb 0.66783 0.66783 0.00000 1.00000
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