Navigation

HEAS Data Platform · Materials Science Database

PuZrSb

Alexandria ALEX

Alex-ID: agm003609751 · Space group: Cmcm (#63)

Basic Information

Formula
PuZrSb
Alex-ID
agm003609751
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
147.62
ų
Cell a
4.7728
Å
Cell b
4.1272
Å
Cell c
7.7725
Å
α angle
74.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZrSb
Pu
2.00 · 33.3%
Zr
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.5440
eV/atom
Corrected total energy
-57.2686
eV
Raw total energy
-57.2686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.8676
Total magnetisation
11.2887
μB

Additional Information

Prototype ID

ABC_1943_spg63

Decomposition

Zr2Sb Pu4Sb3 Pu

Computed at

2022-03-15 16:18:58.265753

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: agm003609751).

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 agm003609751
data_agm003609751
_cell_length_a     4.77277
_cell_length_b     4.12722
_cell_length_c     7.77248
_cell_angle_alpha  74.62238
_cell_angle_beta   89.99671
_cell_angle_gamma  90.00177
_cell_volume       147.62320
_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
  Pu1 Pu 0.11027 0.55322 0.69451 1.00000
  Pu2 Pu 0.61027 0.69200 0.41816 1.00000
  Zr1 Zr 0.11027 0.87950 0.04260 1.00000
  Zr2 Zr 0.61027 0.36574 0.07003 1.00000
  Sb1 Sb 0.11027 0.23419 0.33341 1.00000
  Sb2 Sb 0.61027 0.01104 0.77923 1.00000
Get direct link